Full List of NOMAD Presentations

Invited Presentations

2018

  • L. Voort, SURFsara (HPCEuropa3 partner)
    NOMAD: A gateway to efficient Machine Learning
    Invited talk at the Simulation for Automotive Technologies with High Performance Computers, 1st HPC-Europa Workshop for SMEs, Stuttgart, Germany, November 2018

  • C. Draxl, HU Berlin
    The NOMAD Encyclopedia and Visualization Tools
    Invited talk at the Exciting Shanghai School, Shanghai, China, November 2018

  • L.M. Ghiringhelli
    Data-Driven Maps of Materials' Properties: Methods and Infrastructure
    Invited Talk at BIOVIA Materials Studio Community Days. Session: Data-Driven Materials Modelling. Brussels, November 2018

  • L.M. Ghiringhelli
    HPC for Computationally and Data-Intensive Problems
    Invited Talk at the SuperMUC-NG Next-Gen Science Symposium Munich, November 2018

  • P. Rinke, AALTO
    Artificial Intelligence for Molecular Spectroscopy
    Invited Talk at the HYBER workshop, Tuusula, Finland, November 2018

  • A. Rubio, MPG-MPSD
    Quantum Electrodynamical Density Functional Theory (QEDFT): a novel theoretical framework for the simulation of photon-matter interactions
    Invited Talk at Ultrafast Science from the infrared to the X-rays, Rolex Centre of the Ecole Polytechnique Fédérale de Lausanne, Switzerland, November 2018

  • A. Rubio, MPG-MPSD
    Photons and matter cooperate: new states of matter from a novel first principles QEDFT formalism
    Zemansky Lecture at City College of New York, USA, November 2018

  • R. García-Hernandez, LRZ
    Novel Materials Discovery: NOMAD (Dissemination, Industry and Exascale) 
    Invited Talks at the PRACE-CoEs-FETHPC-EXDCI Workshop, Brühl, Germany, October 2018

  • B. Onat, U Warwick
    Structural Representations of Materials for Machine Learning using the Novel Materials Discovery Big-Data Analytics Platform
    Invited Talk at the WCPM Seminar Series, University of Warwick, Coventry, UK, October 2018

  • C. Draxl, HU Berlin
    How FAIR are data repositories in materials science?
    Invited talk at the workshop HPC and Data Science for Scientific Discovery, Institute for Pure and Applied Mathematics (IPAM), Los Angeles, USA, October 2018

  • M. Scheffler, MPG-FHI
    When more data do not provide a better description
    Invited talk at the workshop HPC and Data Science for Scientific Discovery, Institute for Pure and Applied Mathematics (IPAM), Los Angeles, USA, October 2018

  • K. Thygesen, DTU
    Computational modeling and discovery of two-dimensional materials
    Invited Talk at Chalmers Initiative Seminar - 2D materials beyond graphene, Chalmers University, Sweden, October 2018

  • L.M. Ghiringhelli, MPG-FHI
    Data-driven materials science: statistical methods and infrastructure for learning maps of materials' properties
    Invited Talk at MolSimEng 2018, Politecnico di Milano, Italy, September 2018

  • P. Pavone, HU Berlin
    Concepts, Challenges, and Results of the NOMAD Laboratory
    Invited Talk at the DCMS Materials 4.0 Summer School 2018, Dresden, Germany, September 2018

  • C. Draxl, HU Berlin
    Boosting Materials Science Through Big Data and HPC
    Tutorial at Science at Extreme Scales: Where Big Data Meets Large-Scale Computing, Institute for Pure and Applied Mathematics (IPAM), UCLA, Los Angeles, USA, September 2018

  • C. Draxl, HU Berlin
    NOMAD: The FAIR concept for big data-driven materials science
    Invited talk at the MRS Webinar on Data-Centric Science for Materials Innovation, September 2018

  • M. Scheffler, MPG-FHI
    A primer to NOMAD
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018
  • M. De Mier, BSC
    Technology Transfer from research to industry
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • C. Draxl, HU Berlin
    Making scientific data accessible: the NOMAD Encyclopedia
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • L.M. Ghiringhelli, MPG-FHI
    The NOMAD Analytics Toolkit: interactive big-data-driven materials science over the web
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • R. Ouyang, MPG-FHI
    SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • A. Ziletti, MPG-FHI
    Insightful crystal-structure classification using deep learning
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • M. Boley, MPG-FHI
    Subgroup discovery in materials science
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • M. Troppenz, HU Berlin
    CELL: Application to a complex thermoelectric clathrate
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • S. Rigamonti, HU Berlin
    CELL: a novel python package for cluster expansion with a focus on complex alloys
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • C. Carbogno, G. Hautier, MPG-FHI
    High-throughput calculations, error estimates in density functional theory
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • G. Csanyi, CAM
    Overview of kernel-based learning ot atomistic properties
    Invited Talk at NOMAD Summer 2018, Lausanne, Switzerland, September 2018

  • L.M. Ghiringhelli, MPG-FHI
    Data-driven materials science: building maps of materials properties
    Invited Talk at the E-MRS 2018 Fall Meeting, Symposium I: Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications, Warsaw University of Technology, Poland, September 2018

  • L.M. Ghiringhelli, MPG-FHI
    Data-Driven Materials' Properties Maps: Methods and Infrastructure
    Inivited Talk at the Inaugural Symposium of the Leverhulme Research Centre for Functional Materials Design, Liverpool, UK, September 2018

  • M. Rupp, MPG-FHI
    Accurate Energy Predictions for Materials and Molecules via Machine Learning
    Invited Talk at the CECAM Workshop on Improving the Accuracy of Ab-Initio Predictions for Materials, Paris, France, September 2018

  • M. Rupp, MPG-FHI
    Accurate Energy Predictions via Machine Learning
    Invited Talk at the Conference on Quantum Machine Learning Plus (QML+ 2018), Innsbruck, Austria, September 2018

  • K. Thygesen, DTU
    High-throughput computational discovery of novel opto-electronic materials
    Invited Talk at Deep Materials: Perspectives on data-driven materials research, PhD Summer Scool, Technical University of Dresden, Germany, September 2018 

  • Pasquale Pavone, HU Berlin
    Concepts, Challenges, and Results of the NOMAD Laboratory
    Invited Talk at Deep Materials: Perspectives on data-driven materials research, PhD Summer Scool, Technical University of Dresden, Germany, September 2018

  • L.M. Ghiringhelli, MPG-FHI
    Big-data analytics
    Invited Talk at Hands-on DFT and Beyond: Frontiers of advanced electronic structure and molecular dynamics methods, Beijing, China, August 2018

  • S. Rigamonti, HU Berlin
    CELL: a novel python package for cluster expansion with a focus on complex alloys
    Invited Talk at Hands-on DFT and Beyond: Frontiers of advanced electronic structure and molecular dynamics methods, Beijing, China, August 2018

  • K. Thygesen, DTU
    High-throughput computational discovery of new 2D materials
    Invited Talk at Single Nanostructures, Nanomaterials, Aerogels and their Interactions: Combining Quantum Physics and Chemistry, Dresden, Germany, August 2018 

  • K. Thygesen, DTU
    High-throughput modeling and discovery of novel 2D materials
    Invited Talk at HoW exciting! 2018, HU Berlin, Germany, August 2018

  • C. Draxl, HU Berlin
    Theoretical Spectroscopy
    Invited Talk at the CAMD Summer School on Electronic Structure and Materials Design, Denmark, August 2018

  • K. Thygesen, DTU
    Excitations in 2D materials
    Invited Talk at the CAMD Summer School on Electronic Structure and Materials Design, Denmark, August 2018

  • C. Draxl, HU Berlin
    An introduction to the NOMAD project
    Invited talk at the Workshop on Excitations in Solids – HoW exciting! 2018, Berlin, Germany, July/August 2018
  • C. Draxl, HU Berlin
    Density-functional theory
    Workshop on Excitations in Solids – HoW exciting! 2018, HU Berlin, Germany, July/August 2018

  • B. Onat, U Warwick
    Implanted Neural Network Potentials for Li-Si Alloys
    Invited Talk at the Workshop on Modern Approaches to Coupling Scales in Materials Simulation, Lenggries,Germany, July 2018

  • Data-Driven Materials' Properties Maps: Methods and Infrastructure
    Invited Talk at the FHI-aims Developers’ and Users’ Meeting. Munich, Germany, July 2018

  • L.M. Ghiringhelli, MPG-FHI
    Metal and Metal-Oxide Clusters at Realistic Conditions: Beyond the Static, Monostructure Description
    Invited Talk at the PASC18, Minisymposium 44 - Emerging Trends in Statistical Mechanics Applications to Nanostructured Materials. Basel, Switzerland, July 2018

  • Matthias Rupp, MPG-FHI
    Machine Learning for Interpolation of Electronic Structure Calculations
    Invited Talk at the International Conference on Machine Learning and Physics, Institute for Advanced Study, Tsinghua University, Beijing, China, July 2018

  • Matthias Rupp, MPG-FHI
    High-throughput Energy Predictions for Molecules and Materials via Machine Learning
    Invited Talk at the Workshop on Modern Approaches to Coupling Scales in Materials Simulation, Lenggries, Germany, July 2018

  • R. García-Hernández, LRZ
    Creation of 360° videos from volumetric datasets. Use cases: Excitons in lithium fluoride & adsorption of carbon dioxide on calcium oxide
    Invited Talk at SuperMUC Status and Results Workshop 2018, Garching, Germany, July 2018 Slides

  • M. Scheffler, MPG-FHI
    Making the Data Revolution Happen
    Invited Talk at the HITS Colloquium, Heidelberg, Germany, July 2018 Video

  • M. Scheffler, MPG-FHI
    Data-Driven Materials-Science – Rethinking the Pursuit of Understanding
    Plenary Talk at CCP2018, XXX IUPAP Conference on Computational Physics, California, USA, July 2018

  • A. Rubio, MPG-MPSD
    QED-TDDFT: A new theoretical framework for the first principles modelling of Light-Matter interactions, from weak to strong coupling
    Invited Talk at Quantum electrodynamic effects/processes in molecules and materials ”QED-M2”, Collége de France, Paris, June 2018

  • M. Rupp, MPG-FHI
    Accurate Energy Predictions for Materials
    Invited Talk at the Workshop on Machine Learning for Quantum Many-body Physics, Max Planck Institute for Physics of Complex Systems, Dresden, Germany, June 2018

  • James Kermode, U Warwick
    Multiscale QM/MM Modelling of Rare Events in Materials Chemomechanics
    Invited Talk at the Materials Modelling seminar, Loughborough, UK, June 2018

  • L.M. Ghiringhelli, MPG-FHI
    Data-Driven Materials Science: Critical Role of the Descriptor
    Invited Talk at Machine Learning for Quantum Many-body Physics. Dresden, Germany, June 2018

  • L.M. Ghiringhelli, MPG-FHI
    Data-driven materials science: Methods and infrastructure for building maps of materials
    Materials Genome Towards Exascale, Spetses, Greece, June 2018

  • L.M. Ghiringhelli, MPG-FHI
    Exploiting the new paradigm: Crowd sourcing data-driven materials science.
    CECAM workshop: Machine Learning at Interfaces. Lausanne, Switzerland, June 2018

  • L.M. Ghiringhelli, MPG-FHI
    Novel materials discovery: big-data-analytics methods and infrastructure for building maps of materials
    Keynote talk at 2018 eSSENCE meeting. Multiscale Modelling of Materials and Molecules. Uppsala, Sweden, June 2018

  • M. Rupp, MPG-FHI
    The Many-Body Tensor Representation
    Invited Talk at the Workshop on Machine Learning at Interfaces, CECAM Workshop on Machine Learning, Lausanne, Switzerland, June 2018

  • A. De Vita, KCL
    Machine Learning n-body force fields for accurate and fast dynamical simulations
    Invited Talk at the CC2AI Meeting on Artificial Intelligence in Chemistry, Lausanne, Switzerland, June 2018

  • C. Draxl, HU Berlin
    NOMAD: The FAIR Concept for Big-Data Driven Materials Science
    Invited talk at the Workshop on Machine Learning for Quantum Many-body Physics, Dresden, Germany, June 2018

  • A. De Vita, KCL
    Machine Learning Non-Parametric n-body Force Fields for Materials Modelling
    Invited Talk at European Materials Research Society Spring Meeting, Strasbourg, France, June 2018
  • James Kermode, U Warwick
    Multiscale QM/MM Modelling of Rare Events in Materials Chemomechanics
    Invited talk at 3rd Multiscale Modelling Conference, Manchester, UK, May 2018

  • P. Rinke, AALTO
    Database Driven Research and the Novel Materials Discovery Laboratory
    Invited Talk at Computational Chemistry Days 2018, Helsinki, Finland, May 2018

  • A. Rubio, MPG-MPSD
    Photons and matter cooperate: new states of matter from QED-TDDFT
    Invited Talk at the Wednesday-Colloquium, Institut für Theoretische Physik, Johann Wolfgang Goethe Universität, Frankfurt, Germany, May 2018

  • A. Rubio, MPG-MPSD
    Non-equilibrium light-driven phenomena in materials from first principles: merging quantum electrodynamics QED and TDDFT
    Invited Talk at the Q-MACSymposium, Venice, Italy, May 2018

  • C. Draxl, HU Berlin
    HPC Meets Big Data
    Plenary Talk at Digital Future 2018, Berlin, Germany, May 2018

  • K. Thygesen, DTU
    Computational Modeling and Discovery of Novel 2D Materials
    Invited Talk at HPC meets Materials Workshop, University of Namur, Belgium, May 2018 

  • M. Scheffler, MPG-FHI
    Data-Driven Materials-Science -- Rethinking the Pursuit of Understanding
    Invited Talk at BASF, Ludwigshafen, Germany, May 2018
  • M. Scheffler, MPG-FHI
    Deluge of Materials-Science Data - Rethinking the Pursuit of Understanding
    Invited Talk at Materials Science & Engineering Colloquium, Stanford, California, USA, May 2018

  • M. Scheffler, MPG-FHI
    Data-driven Materials Science
    Invited Talk at 9th Annual Meeting of SeRC, Stockholm, Sweden, May 2018                   

  • A. Ziletti, MPG-FHI
    Insightful crystal-structure classification using deep learning
    Invited Talk at the International Workshop on Machine Learning for Materials Science, Helsinki, Finland, May 2018

  • James Kermode, U Warwick
    Multiscale QM/MM simulation of chemo-mechanical processes in materials: from crack propagation in silicon to dislocation motion in tungsten
    Invited Talk at the Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments, ICTP, Trieste, April 2018

  • C. Draxl, HU Berlin
    From sharing to data-driven research: The NOMAD Laboratory
    Invited Talk at the University of Luxembourg, April 2018

  • A. Rubio, MPG-MPSD
    Photons and matter cooperate: new states of matter from an ab-inito QED-TDDFT formalism
    Invited Talk at Strong Coupling with Organic Molecules (SCOM2018), Eindhoven, Netherlands, April 2018

  • A. De Vita, KCL
    Accurate and fast dynamical simulations using machine learning force fields
    Invited Talk at the ICTP-IAEA School, Trieste, Italy, April 2018

  • A. De Vita, KCL
    Nanoclusters by machine learning, a brief Introduction
    Invited Seminar, Linköping University, Sweden, April 2018
  • C. Draxl, HU Berlin
    Making scientific data accessible: The materials encyclopedia
    Invited Talk at the BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • L.M. Ghiringhelli, MPG-FHI
    Discovering interpretable descriptors through compressed sensing
    Invited Talk at the BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • M. Rupp, MPG-FHI
    Kernel-based Machine Learning for Materials
    Invited Talk at the BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018
  • P. Pavone, HU Berlin
    Accessing Big Data: The NOMAD Encyclopedia
    Invited Talk at Emerging Technologies in Scientific Data Visualisation, Pisa, Italy, April 2018

  • L.M. Ghiringhelli, MPG-FHI
    Novel materials discovery: big-data-analytics methods and infrastructure for building maps of materials
    Invited Talk at the Materials Today webinar "Harnessing the Potential of Open Data in Materials Science", March 2018

  • M. Rupp, MPG-FHI
    Machine Learning for Materials
    Invited Talk at the 147th Annual Meeting & Exhibition of the Minerals, Metals & Materials Society, Phoenix, USA, March 2018

  • M. Rupp, MPG-FHI
    Machine Learning for Molecules and Materials. Potential and Limitations of Data-Driven Chemistry
    Invited Talk at the 27th Austin Symposium on Molecular Structure and Dynamics at Dallas, Dallas, Texas, March 2018
  • C. Draxl, HU Berlin
    A significant raw material of the 21st century
    Plenary talk at the Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018
  • A. Rubio, MPG-MPSD
    How photons change the properties of matter: QED-TDDFT an ab initio framework for modeling Light-Matter interaction
    Plenary talk at the Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • L.M. Ghiringhelli, MPG-FHI
    Novel materials discovery: big-data-analytics methods and infrastructure for building maps of materials
    Invited talk at the Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • A. Mazheika, MPG-FHI
    Carbon Dioxide Activation at Metal-Oxide Surfaces: A Compressed-Sensing Analysis
    Invited talk at the Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018 (Finalist/Nominee for Gerhard-Ertl Young Investigator Award)
  • A. De Vita, KCL
    Accurate and fast machine learning n-body force fields
    Invited talk at the Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • James Kermode, U Warwick
    Multiscale QM/MM Modelling of Materials Chemomechanics
    Invited talk in Fundamentals of Fracture symposium at the Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • A. Sillanpää, CSC
    NOMAD - Online tools for materials science
    Invited lecture at Spring School in Computational Chemistry 2018, CSC, Espoo, Finland, March 2018 Slides

  • M. Rupp, MPG-FHI
    Machine Learning for Quantum Mechanics. Interpolation of electronic structure calculations
    Invited Talk at the Los Alamos National Laboratories, New Mexico, USA, March 2018

  • L.M. Ghiringhelli, MPG-FHI
    Data-Driven Materials Science: Critical Role of the Descriptor
    Invited Talk at the Data Science Workshop at SISSA, Trieste, Italy, February 2018

  • R. García-Hernandez, LRZ
    Novel Materials Discovery: NOMAD Virtual Reality Tools
    Invited Talk at the 'Computational Toolbox' Winterschool 2018, Engelbert, Switzerland, February 2018 Slides

  • M. Rupp, MPG-FHI
    Machine Learning for Quantum Mechanics
    Invited Talk at the Scuola Internazionale Superiore di Studi Avanzati (SISSA), Trieste, Italy, February 2018

  • L.M. Ghiringhelli, MPG-FHI
    Big-Data-Driven Materials Science: Critical Role of the Descriptor
    Invited seminar at the Karlsruhe Institute of Technology, Institute of Nanotechnology, Germany, January 2018

  • K. Thygesen, DTU
    New opportunities for quantum materials design with 2D materials
    Keynote Lecture at the NCTS Annual Meeting in Condensed Matter Physics, Taipei, Taiwan, January 2018

  • M. Scheffler, MPG-FHI
    Two-Dimensional Topological Insulators
    Invited Talk at Symposium on Surface and Nano Science 2018 (SSNS’18), Furano, Japan, January 2018

2017

  • M/ Scheffler, MPG-FHI
    Big-data routes for atomic-level characterization of novel materials
    Invited Talk at the 11th International Symposium on Atomic Level Characterizations for New Materials and Devices '17, Kauai, Hawaii, USA, December 2017

  • K. Thygesen, DTU
    2D layered crystals for plasmonics and optical meta-materials
    Invited Talk at Psi-k Workshop 2D Layered Materials for Opto-electronics: a Theoretical/Computational Perspective, Rome, Italy, December 2017

  • M. Rupp, MPG-FHI
    Machine Learning for Interpolation of Electronic Structure Calculations
    Invited Talk at the Institute of Physics of the Czech Academy of Sciences, Prague, Czech Republic, December 2017

  • M. Rupp, MPG-FHI
    Interpolation of Electronic Structure Calculations via Machine Learning
    Invited Talk at the International Workshop on Atomic Physics, Max Planck Institute for Physics of Complex Systems, Dresden, Germany, November - December 2017
  • L.M. Ghiringhelli, MPG-FHI
    Big-Data-Driven Materials Science: Critical Role of the Descriptor.
    Invited Talk at the Meeting of the Fachbeirat at the Fritz Haber Institute, Berlin, Germany, November 2017

  • A. Rubio, MPG-MPSD
    How photons change the properties of matter from an ab initio QED-TDDFT formalism
    Invited Talk at the Zurich Theoretical Physics Colloquium, ETH Zurich, Switzerland, November 2017

  • P. Pavone, HU Berlin
    Concepts, Challenges, and Results of the NOMAD (Novel Materials Discovery) Laboratory
    Invited Talk at the University of Graz, Austria, November 2017
  • M. Scheffler, MPG-FHI
    SISSO: a compressed-sensing method for systematically identifying physical models of materials properties
    Invited Talk at CFEL Science – Seminar, Hamburg, Germany, November 2017

  • M. Scheffler, MPG-FHI
    SISSO: A Compressed-Sensing Method for Identifying Physical Models of Materials Properties
    Invited Talk at the 7th International Workshop on Quantum Energy, Haikou, China, November 2017

  • P. Rinke, AALTO
    Database driven research and the Novel Materials Discovery Laboratory
    Invited Talk at the Computer Science Professor's Lunch, Aalto, Finland, November 2017

  • A. De Vita, KCL
    Accurate Molecular Dynamics of Complex Systems using Big Data and On-The-Fly Learning
    Invited Talk at the MRS Fall Meeting, Boston, USA, November 2017

  • L.M. Ghiringhelli, MPG-FHI
    A meta-machine-learning method for identifying effective descriptors of materials properties.
    Invited Talk at the IPAM @UCLA workshop “Complex High-Dimensional Energy Landscapes, Workshop 1: Optimization and Optimal Control for Complex Energy and Property Landscapes”,Los Angeles, USA, October 2017

  • James Kermode, U Warwick
    Multiscale Modelling of Rare Events in Materials Chemomechanics using QM/MM and Machine Learning Approaches
    Invited Talk at the Chemistry Research Colloquium, Reading, UK, October 2017

  • G. Huhs, BSC
    NOMAD - revealing the value of material science Big-Data
    Invited Talk at 5th workshop on New Trends of Computational Chemistry for Industry Applications, Barcelona, Spain, October 2017

  • P. Rinke, AALTO
    Database driven research and the Novel Materials Discovery Laboratory
    Invited Talk at the Future IT for Research Workshop , Aalto, Finland, October 2017

  • M. Scheffler, MPG-FHI
    Strong electron-vibrational coupling and ab initio theory of heat transport
    Invited Talk at the CPMD2017 Workshop, Epochal Tsukuba, Japan, October 2017

  • James Kermode, U Warwick
    Multiscale Modelling of Rare Events in Materials Chemomechanics
    Invited talk at inauguration of Predictive Simulation Centre, CEA Grenoble, France, September 2017

  • A. Rubio, MPG-MPSD
    QED-Chemistry and Materials: First principles modeling of Light-matter interactions with in QED-TDDFT
    Invited Talk at the Mini-symposium on light-matter interactions, University of Strasbourg, France September 2017

  • L.M. Ghiringhelli, MPG-FHI
    The NOMAD European Centre of Excellence: Your gateway to Materials-Science Data
    Invited Talk at the E-CAM Workshop - From the Atom to the Material Maxwell Centre, Cavendish Laboratory, University of Cambridge, UK, September 2017

  • L.M. Ghiringhelli, MPG-FHI
    Searching for materials descriptors in huge feature spaces with compressed sensing
    Invitee Talk at Big-Data driven Materials Science, CECAM-HQ-EPFL, Lausanne, Switzerland, September 2017

  • M. Scheffler, MPG-FHI
    A primer to NOMAD
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • J. Shin, HU Berlin
    Introduction to the NOMAD Repository
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • James Kermode, U Warwick
    On the fly learning of forces
    Invited Talk at NOMAD summer school on tools for novel materials discovery, Berlin, Germany, September 2017

  • A. Sastre, MPG-FHI
    The NOMAD Archive: metadata and normalization
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • M. Rampp, MPG-MPCDF
    NOMAD Advanced Graphics - An Introduction
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • L.M. Ghiringhelli, MPG-FHI
    Introduction to the NOMAD Analytics Toolkit
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • C. Draxl, HU Berlin
    Displaying computed scientific results
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • L. Calvo, BSC
    How to design an application
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • G. Huhs, BSC
    All about the NOMAD Encyclopedia
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • D. Kranzlmüller, LRZ
    Scientific and Information Visualization - Possibilities and Challenges
    Keynote Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • R. García-Hernández, LRZ
    NOMAD Virtual reality tools: overview, demonstrations 
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • M. Troppenz, HU Berlin
    Cluster expansion for large parent cells: clathrates as a prototypical example
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • S. Rigamonti, M. Troppenz, A. Hübner, HU Berlin
    Cluster expansion, ab initio thermodynamics, and cross validation
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video (Rigamonti) Video (Hübner)

  • M. Boley, MPG-FHI
    Subgroup discovery
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • A. Ziletti, MPG-FHI
    Insightful crystal classification using deep learning
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017

  • K. Thygesen, DTU
    Computational screening of materials
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • M. Strange, DTU
    Estimating and controlling numerical errors on DFT calculations
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017 Video

  • M. Strange, DTU
    NOMAD Analytics Toolkit: Error estimation
    Invited Talk at NOMAD Summer - A Hands-on course on tools for novel materials discovery, Berlin, German, September 2017
  • C. Draxl, HU Berlin
    From evaluation of methodology to error bars in computational materials science
    Invited Talk at WATOC 2017 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany, August/September 2017

  • M. Scheffler, MPG-FHI
    Big data of the chemical physics of materials: discovering interpretable patterns, correlations and causality
    Invited Talk at WATOC 2017 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany, August/September 2017

  • James Kermode, U Warwick
    Predictive Modelling of Materials
    Invited talk at Uncertainty Quantification and Management for Industry workshop, Bristol, UK, August 2017

  • A. De Vita, KCL
    Accurate Molecular Dynamics of Complex Systems using Big Data and On-The-Fly Learning
    Keynote Talk at Symposium of Theoretical Chemistry, Basel, Switzerland, August 2017

  • L.M. Ghiringhelli, MPG-FHI
    Interactive, big-data driven materials science over the web
    Invited Talk at the Workshop “Synergy between quantum computing and high-performance computing”, CECAM-ETHZ, Zurich, Switzerland, August 2017

  • C. Draxl, HU Berlin
    Linearized augmented planewave methods
    Invited Talk at the Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany, August 2017

  • M. Scheffler, MPG-FHI
    Big data of the chemical physics of materials: discovering interpretable patterns, correlations and causality
    Invited Talk at the Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany, August 2017

  • M. Rupp, MPG-FHI
    Machine Learning for Quantum Mechanics
    Invited Talk at the Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science, Berlin, Germany, August 2017

  • James Kermode, U Warwick
    Mulscale modelling of rare events in materials chemomechanics
    Invited talk at Density Functional Theory and Beyond: Analysis and Computation, Warwick, UK, July 2017

  • A. Rubio, MPG-MPSD
    QED-Chemistry and Materials: A new theoretical framework for the first principles modelling of Light-Matter interactions, from weak to strong coupling
    Invited Talk at Department of Chemistry and Chemical Biology Colloquium, University of Harvard, Cambridge USA, July 2017

  • A. Rubio, MPG-MPSD
    Non equilibrium driven phenomena in 2D materials from first principles
    Plenary Talk at the Workshop on Quasi-particle Dynamics in Quantum Confined and Emerging materials, Columbia University, USA, July 2017

  • A. Rubio, MPG-MPSD
    Floquet Topological Solids
    Invited Talk at the Department of Chemistry, University of Pennsylvania, Philadelphia, USA, July 2017

  • A. Rubio, MPG-MPSD
    First principles modeling of time-resolved ARPES in real materials with QED-TDDFT:  driving WSe2 out of equilibrium
    Invited Talk at Condensed Matter and Biophysics Experimental Physics, MIT, Cambridge, USA, July 2017

  • C. Draxl, HU Berlin
    Exploring thermoelectric clathrates by a novel cluster expansion method
    Invited Talk at the NSF/CECAM school on Computational Materials Science: From Basics to Applications, Lausanne, Switzerland, July 2017

  • M. Scheffler, MPG-FHI
    Novel Materials Discovery by DFT and compressed sensing
    Invited Talk at NSF/CECAM School on Computational Materials Science: From Basics to Applications, Lausanne, Switzerland, July 2017 

  • L.M. Ghiringhelli, MPG-FHI
    (Big-)Data Driven Materials Science
    Invited Talk at NSF/CECAM School on Computational Materials Science: From Basics to Applications, Lausanne, Switzerland, July 2017

  • A. De Vita, KCL
    Density Functional Theory and Beyond: Analysis and Computation
    Invited Talk at 2017 Warwick EPSRC Symposium, Warwick, UK, July 2017

  • L.M. Ghiringhelli, MPG-FHI
    (Big-)Data Driven Materials Science.
    Invited Talk at the Sustainability Hour Minisymposium (FRESH Lecture), Leiden University, the Netherlands, July 2017
  • M. Scheffler, MPG-FHI
    Discovering Interpretable Patterns, Correlations, and Causality in Big Data of Materials
    Invited Talk at Chinese Materials Conference 2017,Yinchuan, P.R. China, July 2017

  • M. Scheffler, MPG-FHI
    Discovering Interpretable Patterns, Correlations, and Causality in Big Data of Materials
    Invited Talk at NanoKorea Conference 2017, Ilsanseo-gu, Korea, July 2017                  

  • C. Draxl, HU Berlin
    NOMAD - Big-Data of Materials Science at Extreme Scales
    Invited Talk at the E-CAM Extreme-Scale State-of-the-Art Workshop, Barcelona, Spain, July 2017

  • P. Pavone, HU Berlin
    Concepts, Challenges, and Results of the NOMAD (Novel Materials) Laboratory
    Invited Talk at Technische Universität Dresden, July 2017
  • L.M. Ghiringhelli, MPG-FHI
    Big-data of materials science: The critical role of the descriptor
    Invited Talk at PASC17 Conference - Minisymposium Machine Learning Lugano, Switzerland, June 2017

  • G. Huhs, BSC
    The NOMAD Encyclopedia: Getting access to millions of calculated materials properties
    Invited Talk at the GTT-Technologies' Users' Meeting, Dresden, Germany, June 2017
  • A. Rubio, MPG-MPSD
    QED-Chemistry and Materials: A First principles modeling of Light-Matter interactions with in QED-TDDFT
    Invited Talk at the 29th Annual Workshop on Recent Developments in Electronic Structure Methods (ES17), Princeton University, USA, June 2017

  • A. Rubio, MPG-MPSD
    First principles modeling of Light-Matter interactions with in QED-TDDFT: From Weak to Strong Coupling in QED-Chemistry and Materials
    Invited Talk at the Max-Planck-Institut für Quantenoptik (MPQ) Colloquium, Garching, Germany, June 2017

  • A. De Vita, KCL
    The NOMAD Laboratory and new data-based schemes for QM-accurate molecular dynamics
    Invited Talk at TERATEC 2017, Paris, France, June 2017
  • C. Draxl, HU Berlin
    From High-Performance Computing to Data-Driven Routes towards New Insight into Materials Properties,
    Invited Talk at the International Supercomputing Conference (ISC High Performance 2017), Frankfurt, Germany, June 2017

  • C. Draxl, HU Berlin
    Aspects of full-potential all-electron G0W0 quasiparticle calculations
    Invited Talk at the CECAM Workshop on Green’s Function Methods: The Next Generation III, Toulouse, France, June 2017

  • C. Draxl, HU Berlin
    The Novel Materials Discovery (NOMAD) Laboratory
    Invited Talk at the Workshop Computational Materials: Challenges and Future Opportunities, The University of Chicago Center in Paris, France, June 2017.

  • L.M. Ghiringhelli, MPG-FHI 
    Learning descriptors from materials-science (big) data. 
    Invited Talk at the IMPRESS workshop, Aalto University, Helsinki, Finland, June 2017

  • L.M. Ghiringhelli, MPG-FHI
    The NOMAD Laboratory: Interactive Big-Data Driven Materials Science over the Web. 
    Invited Talk at the International Workshop on Materials Genome Infrastructure and Materials Design, Beijing, China, June 2017

  • A. Rubio, MPG-MPSD
    Ab-initio spin and time-resolved ARPES in real materials with QED-TDDFT: driving WSe2 out of equilibrium
    Invited Talk at the Workshop on Spectroscopy and Dynamics of Photoinduced Electronic Excitations, ICTP, Trieste, Italy, May 2017

  • A. De Vita, KCL
    Machine learning from materials databases
    Seminar and Masterclass at Catholic University of Louvain, Belgium, May 2017 

  • A. De Vita, KCL
    Mechanisms of Surface Catalysed Reactions
    Invited Talk at • BP Strategic Workshop, Pangbourne, UK, May 2017

  • A. Larsen, MPG-MPSD
    Introduction to Python and ASE
    Invited Talk at ASE – The Atomic Simulation Environment Minicourse in As, GPAW and scripting with Python at the Universitat de Barcelona, Spain, May 2017

  • A. Larsen, MPG-MPSD
    Scientific programming in Python: Numpy, SciPy, Matplotlib
    Invited Talk at ASE – The Atomic Simulation Environment Minicourse in As, GPAW and scripting with Python at the Universitat de Barcelona, Spain, May 2017

  • A. Larsen, MPG-MPSD
    GPAW: Electronic structure code in Python and C
    Invited Talk at ASE – The Atomic Simulation Environment Minicourse in As, GPAW and scripting with Python at the Universitat de Barcelona, Spain, May 2017
  • C. Carbogno, MPG-FHI 
    Novel Theoretical Approaches to Electron-Phonon and Phonon-Phonon Coupling
    Group Seminar of the Institute of Solid State Physics, TU Graz, Graz, May 2017

  • C. Carbogno, MPG-FHI
    Phonons and Electron-Phonon Coupling: Limits in Theoretical Approaches and How to Overcome Them
    Invited Talk at the FHI-Workshop Current topics at the FHI, Griebnitzsee, Germany, May 2017

  • L.M. Ghiringhelli, MPG-FHI
    Big-data driven materials science.
    Invited Talk at the FHI-Workshop Current topics at the FHI, Griebnitzsee, Germany, May 2017

  • L.M. Ghiringhelli, MPG-FHI
    Materials Informatics towards Open Science - NOMAD.
    Invited Talk at the Science and Technology of Advanced Materials (STAM) workshop @ E-MRS Conference 2017,  Strasbourg, France, May 2017

  • L. Pardini, HU Berlin
    From orbital mapping to core and valence excitations: a theorist's perspective
    Invited Talk at the 8th International Workshop on Electron Energy Loss Spectroscopy and Related Techniques (EDGE 2017), Okuma, Okinawa, Japan, May 2017
  • C. Draxl, HU Berlin
    Data-driven Routes to New Insights into Materials Properties
    Invited Talk at the MRS Spring Meeting 2017, Phoenix, USA, April 2017 

  • C. Carbogno, MPG-FHI 
    Novel Materials Discovery
    Invited Talk at the Bundesanstalt für Materialforschung und -prüfung, Berlin, April 2017 

  • A. De Vita, KCL
    Inference-boosted First-principles Molecular Dynamics for Chemo-mechanical Modeling
    Invited Talk at the American Chemical Society March Meeting, San Francisco, USA, April 2017

  • S. V. Levchenko, MPG-FHI
    A Compressive-sensing Approach to Finding Physically Meaningful Descriptors from Materials Data
    Invited Talk at International Workshop of Materials Informatics and Materials Data, Tsukuba, Japan, April 2017

  • James Kermode, U Warwick
    Multiscale modelling of rare events in materials chemomechanics
    Invited talk at Modelling and Simulation of Superalloys workshop, ICAMS, Bochum, Germany, March 2017
  • A. Rubio, MPG-MPSD
    Elemental two-dimensional materials: Novel electronic and structural properties
    Invited Talk at the International Winter School on Electronic Properties of Novel Materials Molecular Nanostructures (IWEPNM2017), Kirchberg/Tirol, Austria, March 2017

  • C. Draxl, HU Berlin
    Ab Initio Atomistic Thermodynamics of Adsorbed Atomic H at ZnO(10-10)
    Invited Talk at the APS March Meeting 2017, New Orleans, USA, March 2017

  • James Kermode, U Warwick
    Multiscale modelling of materials chemomechanics
    Invited talk at Computational Molecular Sciences 2017, Warwick, March 2017

  • L.M. Ghiringhelli, MPG-FHI
    Big­-data analytics in materials science.
    Block Course of the International Max Planck Research School, Berlin, Germany, March 2017

  • L.M. Ghiringhelli, MPG-FHI
    Big Data of Materials Science: Critical Role of the Descriptor
    invited Talk at Conference on Molecular Nanostructures 2017, Monte Verità, Ascona, Switzerland, March 2017

  • A. De Vita, KCL
    Inference-Boosted First Principles Modelling of Chemical Processes in Large Atomistic Systems
    Invited Talk at Cardiff School of Chemistry, Seminar Series, Cardiff, UK, March 2017
  • M. Rupp, MPG-FHI 
    Many-Body Tensor Representation
    Invited Talk at Working Conference on Materials and Data Analysis, USA, March 2017
  • M. Rupp, MPG-FHI
    Accurate Machine Learning Predictions for Materials Properties
    Invited Talk at Workshop on Machine Learning Strategies for Materials Science, Finland, March 2017
  • M. Scheffler, MPG-FHI
    DFT, Its Impact on Condensed Matter and on ‘Materials-Genome' Research
    Invited Talk at the American Physical Society March Meeting, New Orleans, USA, March 2017

  • M. Rupp, MPG-FHI
    Many-Body Tensor Representation for Machine Learning of Materials
    Invited Talk at the American Physical Society March Meeting, USA, March 2017
  • S.V. Levchenko, MPG-FHI
    Finding Physically Meaningful Descriptors for High-throughput Computational Materials Design: Methods and Applications
    Invited Seminar at the National Institute for Materials Science, Tsukuba, Japan, March 2017

  • M. Scheffler, MPG-FHI
    Strong Electron-Phonon Coupling and Ab Initio Theory of Heat Transport - Concepts and Calculations
    Invited Talk at the Materials-Science and Engineering Department at UC Berkeley Colloquium, Berkeley, USA, March 2017

  • A. Rubio, MPG-MPSD
    New States of matter: merging quantum electrodynamical and TDDFT to model light-matter interactions
    Invited Talk at the Colloquium of the Physics Department, Lund University, Sweden, February 2017

  • M. Rupp, MPG-FHI
    Many-Body Tensor Representation for Machine Learning of Solids
    Invited Talk at 57th Sanibel Symposium, USA, February 2017
  • M. Scheffler, MPG-FHI
    Advanced Properties and Methods, Big-Data and Complex Materials
    Invited Talk at the NSF-MolSSI Workshop on Materials Software, Berkeley, USA, February 2017

  • S.V. Levchenko, MPG-FHI
    Search for Alternative Catalytic Materials. Example: CO2 Activation
    Invited Talk at the Second NOMAD Industry Meeting, Hamburg, Germany, February 2017

  • A. Rubio, MPG-MPSD 
    New States of matter: merging quantum electrodynamical and TDDFT to model light-matter interactions
    Invited Talk at Colloquium of the Physics Department, Lund University, Sweden, February 2017

  • C. Draxl, HU Berlin
    From high-performance computing to big-data analytics of materials science and back
    Invited talk at the Workshop Big Data Meets Computation, Institute for Pure and Applied Mathematics (IPAM), UCLA, Los Angeles, USA, January/February 2017

  • A. Rubio, MPG-MPSD
    Modeling Light-Matter interaction: From Weak to Strong Coupling in QED Chemistry and Materials
    Invited Talk at the Colloquium of the Institut für Theoretische Physik und Astrophysik.Christian-Albrechts-Universität, Kiel, Germany, January 2017

  • A. Rubio, MPG-MPSD
    Modeling Light-Matter interactions: Quantum Electrodynamics Chemistry and Materials within TDDFT
    Invited Talk at the 18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Trieste, Italy, January 2017
  • K. Thygesen, DTU
    Computational Materials Design for Solar Energy Conversion
    Invited Talk at the 10th International Conference on Computational Physics, Macao, China, January 2017

  • A. Rubio, MPG-MPSD
    Modeling out of equilibrium time-resolved ARPES in real materials with QED-TDDFT: application to WSe2
    Invited Talk at the Department of Chemistry, Yale University, New Haven, USA, January 2017

  • C. Draxl, HU Berlin
    From Evaluation of Methodology to Insight from Big-Data
    Invited Talk at the 10th International Conference on Computational Physics, Macao, January 2017
  • M. Scheffler, MPG-FHI
    Thermal Transport from First Principles and High-Throughput Screening
    Invited Talk at the Symposium on Surface and Nano Science 2017, Furano, Japan, January 2017

  • R. García-Hernández, LRZ
    Realism, NPR, interaction, virtual reality, serious gaming and applications
    Invited Talk at Luleå Technical University, Sweden, January 2017 
  • C. Draxl, HU Berlin
    From High-performance Computing to Big-Data Analytics of Materials-Science and Back
    Invited Talk at the Workshop Big-Data Meets Computation, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA, January 2017

2016

  • C. Draxl, HU Berlin
    Data Repositories and Data Quality
    Invited Talk at the Culminating Workshop on Machine Learning Meets Many-Particle Problems, Lake Arrowhead, USA, December 2016
  • R. García-Hernández, LRZ
    Realism, NPR, interaction, virtual reality, serious gaming and applications
    Invited Talk at the Tianjin University, China December 2016

  • L.M. Ghiringhelli, MPG-FHI
    Learning Descriptors from Materials-Science (Big) Data
    Invited Talk at the Beyond! Materials Design and Discovery Workshop, Ringberg Castle, Germany, December 2016 

  • C. Carbogno MPG-FHI
    Novel Materials Discovery
    Invited Talk at the MPCDF Workshop High-performance computing and data-intensive applications in the Max-Planck Society, December 2016

  • C. Carbogno, MPG-FHI
    Ab initio Molecular Dynamics Simulations for the Thermal Conductivity of Solids
    Invited Talk at the MPCDF Workshop High-performance computing and data-intensive applications in the Max-Planck Society, December 2016

  • C. Sutton, MPG-FHI
    Computational Methods for Designing Transparent Conducting Oxides, 
    Invited Departmental Seminar at the Institute of Physics, Leipzig University, Leipzig, Germany, December 2016

  • K. Thygesen, DTU
    Computational Design of 2-D Materials and Layered Heterostructures for Opto-electronics
    Invited Talk at AVS 63rd International Symposium and Exhibition, Nashville, USA, November 2016
  • F. Illas, UB
    The “NOMAD (Novel Materials Discovery) Center of Excellence”: Challenges and Solutions to Build a Code-independent Data Base for Computational Materials Science and its implication in Computational Chemistry
    Keynote Talk at the German Cheminformatics Conference, Fulda, Germany, November 2016

  • A. Rubio, MPG-MPSD
    Modeling Light-Matter Interaction: From Weak to Strong Coupling in QED Chemistry and Materials
    Invited Talk at the Symposium on Frontiers in Physical Sciences, International Center for Advanced Studies, Buenos Aires, Argentina, November 2016

  • A. De Vita, KCL
    Inference-Boosted First Principles MD,
    Invited Talk at the Collective Variables in Quantum Mechanics Workshop, UCLA, Los Angeles, USA, November 2016

  • C. Carbogno, MPG-FHI
    Thermal Conductivities in Solids from First Principles: Accurate Computations and Rapid Estimates
    Invited Talk at the Group Seminar of the Theoretical Chemistry Workgroup, University of Potsdam, Potsdam, November 2016

  • L.M. Ghiringhelli MPG-FHI 
    Big data of materials science: the critical role of the descriptor, 
    Invited Talk at the BIG-NSE meeting, Berlin, November 2016

  • C. Draxl, HU Berlin 
    The NOMAD Laboratory: Aspects of data curation
    Keynote Talk at CHiMaD 2016 Summit on Data & Analytics for Materials Research, USA, October/November 2016
  • C. Draxl, HU Berlin
    Data-driven materials research: Novel routes to new insight and predictions
    Plenary Lecture at the 8th International Conference on Multiscale Materials Modeling, France, October 2016

  • A. De Vita, KCL
    Materials Chemomechanics by Inference-Boosted First Principles Modeling
    Invited Talk at MPG ADIS 2016 Workshop, Schloss Ringberg, Germany October 2016

  • C. Carbogno MPG-FHI
    Towards the First-Principles Discovery of  Novel Thermoelectric Materials
    Invited Talk at the EPFL-MPG Science Day, Max-Planck-Institute for Solid State Research, Stuttgart, October 2016

  • C. Carbogno MPG-FHI
    Ab Initio Theories of Heat transport in the Bulk and at Surfaces
    Invited Talk at the IMPRS Block Course on Methods of Modern Interface and Surface Science, Berlin, October 2016

  • C. Draxl, HU Berlin
    CELL - a novel cluster expansion and its applications to alloys and surface systems
    Lecture Series of the Collaborative Research Center 1109, Humboldt-Universität Berlin, October 2016

  • James Kermode, U Warwick
    Towards Predictive Multiscale Materials Modelling: Uncertainty Quantification for Density Functional Theory
    Invited talk at E-CAM workshop on State of the Art in Electronic Structure, Cheshire, UK, September 2016
  • A. De Vita, KCL
    The NOMAD Laboratory, a European Centre of Excellence,
    Invited Talk at the E-CAM Scoping Workshop, Mainz, Germany, September 2016

  • M. Rupp, MPG-FHI
    Practical Tutorial on Machine Learning for Electronic Structure Calculations
    Invited Talk at the IPAM Workshop on Understanding Many-Particle Systems with Machine Learning Tutorials, Los Angeles, USA, September 2016

  • A. De Vita, KCL
    Inference-Accelerated Molecular Dynamics: Can We Predict First-Principles Forces?
    Invited Talk at the E-CAM Workshop, State of the Art in Electronic Structure, Cheshire, UK September 2016

  • C. Draxl, HU Berlin
    From big data of materials science to scientific insight: the NOMAD Laboratory
    Keynote Talk at the CECAM Workshop Multiscale Simulation: from Materials through to Industrial Usage, Dublin, Ireland, September 2016

  • M. Rampp, MPG-FHI
    Practical Tutorial on Machine Learning for Electronic Structure Calculations
    Invited Talk at the IPAM Understanding Many-Particle Systems with Machine Learning Tutorials, Los Angeles, USA, September 2016

  • A. Foster, AALTO
    Molecularly functionalized surfaces and interfaces 
    Invited Talk at the COST workshop Reversible Control of Surface Interactions, Oxford, UK, 16 September 2016

  • C. Draxl, HU Berlin
    Big data in materials science: New tools for getting insight into materials properties and functions
    Invited Talk at the IPAM Workshop on Machine Learning Meets Many-Particle Problems, UCLA, Los Angeles, USA, September 2016

  • M. Rupp, FHI
    New data, validation, code and representation of interpolation across chemical compound space
    Invited Talk at the IPAM Workshop on Machine Learning Meets Many-Particle Problems, UCLA, Los Angeles, USA, September 2016

  • M. Scheffler, MPG-FHI
    First-principles Methods in Materials Science, High-throughput Calculations
    Invited Talk at the Summer School on Interfaces and Energy, Göttingen, Germany, September 2016

  • M. Scheffler, MPG-FHI
    Learning Descriptors from Materials-Science (Big) Data,
    Invited Talk at the IPAM Understanding Many-Particle Systems with Machine Learning Workshop, Los Angeles, USA, September 2016
  • M. Scheffler, MPG-FHI
    Computational Materials-Science and the Future
    Invited Talk at the CAMD Summer School on Electronic Structure Theory and Materials Design, Copenhagen, Denmark, August 2016

  • C. Draxl, HU Berlin
    Novel Materials Discovery: The NOMAD Project
    Invited Talk at HoW exciting! 2016, HU Berlin, Germany, August 2016
  • L.M. Ghiringhelli, MPG-FHI
    Machine Learning for Fast Property Predictions Electronic Structure Theory with Numeric Atom-Centred Basis Functions
    Invited Talk at the FHI-aims Developers’ and Users’ Meeting, Munich, July 2016

  • James Kermode, U Warwick
    Multiscale modelling of materials chemomechanics with on-the-fly machine learning
    Invited Soiree on Machine Learning Techniques for Materials Simulation at Thomas Young Centre, University College London, UK, July 2016

  • James Kermode, U Warwick
    Multiscale Modelling of Materials Chemomechanics
    Invited speaker at CCP9 Young Researcher’s meeting, York, UK, July 2016
  • L.M. Ghiringhelli, MPG-FHI
    Finding descriptors for real materials
    Invited Talk at the Big-Data Driven Materials Science Workshop, Ringberg Castle, July 2016

  • C. Draxl, HU Berlin
    Pattern recognition, structural similarity, and material maps
    Invited Talk at the BDDMS Workshop, Ringberg, Germany, July 2016

  • C. Carbogno MPG-FHI
    Novel Real-Space Approaches to Harmonic Phonons, Anharmonicity, and Electron-Phonon Coupling at Electronic Structure Theory with Numeric Atom-Centered Basis Functions, 
    Invited Talk at the FHI-aims Developers' and Users’ Meeting, Munich, Germany, July 2016

  • M. Scheffler, MPG-FHI
    Test Set for Materials Science and Engineering
    Invited Talk at the FHI-aims Developers’ and Users’ Meeting, Munich, Germany, July 2016

  • M. Scheffler, MPG-FHI
    Causal Models in Big-Data Analytics for Novel Materials Discovery
    Invited Talk at IURS-ICEM 2016, Singapore, July 2016

  • James Kermode, U Warwick
    Multiscale modelling of materials chemomechanics: from stress corrosion cracking > to catastrophic brittle fracture
    Seminar at Fraunhofer Institute for Mechanics of Materials IWM, Freiburg, Germany, June 2016
  • M. Scheffler, MPG-FHI
    Patterns, Correlations, and Causality in Big-Data of Materials: Analytics for Novel Materials Discovery
    Invited Talk at the Workshop on Theoretical Challenges: Simulating Materials out of Equilibrium, Hamburg, June 2016

  • M. Scheffler, MPG-FHI
    Patterns, Correlations, and Causality in Big Data of Materials: Analytics for Novel Materials Discovery
    Invited Talk at the 1st USTC-FHI Workshop On the Frontiers of Advanced Electronic Structure Methods, Hefei, China, June 2016

  • K. Thygesen, DTU
    Computational screening for new solar energy materials
    Invited Talk at Computational Screening for New Solar Energy Materials, AiiDA Tutorial in High-throughput Computations, Lausanne, Switzerland, June 2016
  • F. Illas, UB
    CO2 conversion to methanols with mention of NOMAD Laboratory CoE
    Invited Talk at the 15th International Conference on Theoretical Aspects of Catalysis, June 2016

  • C.Draxl, HU Berlin
    CELL - a novel cluster expansion and its application to thermoelectric clathrates
    Invited Talk at the Reunion Conference on the program Materials for a Sustainable Energy Future, Lake Arrowhead, USA, June 2016

  • A. Larsen, M. Kuisma, P. Erhart, P. Hyldgaard, MPG-MPSD
    Efficient van der Waals functionals and other GPAW developments
    Invited Talk at GPAW 2016: Users and Developers Meeting, Finland, June 2016
  • A. De Vita, KCL
    Machine Learning and Molecular Dynamics that Stays QM-accurate
    Invited Talk at CECAM Workshop, Zurich, Switzerland, May 2016

  • A. De Vita, KCL
    Machine-Learning of QM-forces for Multi-Scale HPC Molecular Dynamics,
    EMPA Lecture, Zurich, Switzerland, May 2016

  • C. Draxl, HU Berlin
    Spectroscopy from First Principles
    Keynote talk at the Hands-on workshop and Humboldt-Kolleg:Density-Functional Theory and Beyond - Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016

  • C. Draxl, HU Berlin
    Augmented Planewave Methods
    Keynote talk at the Hands-on workshop and Humboldt-Kolleg:Density-Functional Theory and Beyond - Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016
  • M. Scheffler, MPG-FHI
    Electronic Structure Theory Overview,
    Invited Talk at the Hands-on Workshop and Humboldt-Kolleg Density-Functional Theory and Beyond – Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016

  • M. Scheffler, MPG-FHI
    High-Level Calculations and Benchmark Datasets for Materials,
    Invited Talk at the Hands-on Workshop and Humboldt-Kolleg Density-Functional Theory and Beyond – Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016

  • L.M. Ghiringhellii, MPG-FHI
    Big data analytics in Materials Science
    Invited Talk at the Hands-on workshop and Humboldt-Kolleg ‘Density-Functional Theory and Beyond – Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016

  • B. Bieniek, MPG-FHI
    Numerical quality control in computational materials databases
    Invited Talk at the Hands-on workshop and Humboldt-Kolleg ‘Density-Functional Theory and Beyond – Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016

  • C. Sutton, MPG-FHI
    Hands-On Tutorial on Cluster Expansion Using Cluster Expansion for Large Lattices
    Invited Talk at the Hands-on workshop and Humboldt-Kolleg ‘Density-Functional Theory and Beyond – Basic Principles and Modern Insights, Isfahan University of Technology, Iran, May 2016
  • C. Carbogno, MPG-FHI
    Big-Data Analytics in Materials Science
    Invited talk at the Hands-on workshop and Humboldt-Kolleg ‘Density-Functional Theory and Beyond – Basic Principles and Modern Insights’ Isfahan University of Technology, Iran, May 2016

  • L.M. Ghiringhelli, MPG-FHI
    Learning descriptors from materials science (big) data  
    Invited Seminar at the Department of Chemistry, University of California. Davis, CA, USA. April 2016

  • P. Pavone, HU Berlin
    Concepts, challenges, and results related to the code-independent data formats of the NOMAD project
    Invited Talk at the 2nd International Workshop on Software Solutions for Integrated Computational Materials Engineering, Barcelona, Spain, April 2016
  • A. Rubio, MPG-MPSD
    Group IV two-dimensional materials: Novel electronic and structural properties
    Invited Talk at the National Institute for Materials Science (NIMS) Colloquium, Tsukuba, Japan, April 2016

  • A. Rubio, MPG-MPSD
    Strong light-matter interaction and quantum entanglement: merging QED and TDDFT
    Invited Talk at the National Institute of Advanced Industrial Science & Technology (AIST) Specialized Seminar, Tsukuba, Japan, April 2016

  • A. Rubio, MPG-MPSD
    Strong light-matter interaction in materials science: merging QED and TDDFT
    Invited Talk at the Department of Physics Colloquium, Tokyo Institute of Technology, Oh-okayama Tokyo, Japan, April 2016

  • A. Rubio, MPG-MPSD
    Strong light-matter interaction in materials science: merging QED and TDDFT
    Invited Talk at the Institute for Solid State Physics Colloquium, University of Tokyo Kashiwa, Tokyo, Japan, April 2016

  • A. Rubio, MPG-MPSD
    Strong light-matter interaction in materials science: merging QED and TDDFT
    Invited Talk at the Wako RIKEN Colloquium, Japan, April 2016

  • A. Rubio, MPG-MPSD
    Strong light-matter interaction in materials science: merging QED and TDDFT
    Invited Talk at the Center for Computational Sciences Colloquium, University of Tsukuba, Tsukuba, Japan, April 2016

  • A. Rubio, MPG-MPSD
    Time-resolved Angle-resolved Photoelectron Spectroscopy within TDDFT: What can We Learn and What Are the Limitations?
    Invited Talk at the International Focus Workshop on Prospects and Limitations of Electronic Structure Imaging by Angle Resolved Photoemission Spectroscopy, Dresden, Germany, April 2016
  • C. Carbogno MPG-FHI
    Thermal Conductivities in Solids from First Principles: Accurate Computations and Qualitative Insights
    Invited Talk at BIOVIA ASTS Seminar, Videostream, Cambridge, England, April 2016

  • C. Carbogno, MPG-FHI
    Phonons and Heat Transport from First Principles
    Invited Talk at PhD Course in Materials Science and Nanotechnology, University of Milano-Bicocca, Milan, Italy, April 2016

  • M. Scheffler, MPG-FHI
    Patterns, Correlations, and Causality in Big-Data of Materials: Analytics for Novel Materials Discovery
    Invited Talk at Colloquium, National Institute for Materials Science (NIMS), Kashiwa, Japan, April 2016

  • M. Scheffler, MPG-FHI
    Novel Materials Discovery (NOMAD) a European Center of Excellence
    Invited Talk at the MI2I Symposium, Tsukuba Namiki Campus, Ibaraki, Japan, April 2016

  • M. Scheffler, MPG-FHI
    Patterns, Correlations, and Causality in Big Data of Materials: Analytics for Novel Materials Discovery
    Invited Talk at Colloquium Tokyo, University of Tokyo (Hongo Campus), Tokyo, Japan, April 2016

  • M. Scheffler, MPG-FHI
    Correlations, and Causality in Big-Data of Materials: Analytics for Novel Materials Discovery
    Invited Talk at Colloquium, Hokkaido University, Sapporo, Japan, Patterns, April 2016

  • A. Rubio, MPG-MPSD
    Electronic and Structural Properties of 2-D Elemental Materials: Applications in Nanoscience
    Invited Talk at Department of Physics, Tohoku University, Sendai, Japan, April 2016

  • James Kermode, U Warwick
    Development of an Exchange-Correlation Functional with Uncertainty Quantification Capabilities for Density Functional Theory
    Invited talk in symposium Verification, Validation and Uncertainty Quantification in Multiscale Materials Simulation, MRS Spring Meeting, Phoenix, AZ, USA, March 2016
  • L.M. Ghiringhelli, MPG-FHI
    Learning descriptors from materials science (big) data
    Invited Talk at the Institute of Physics at Czech Academy of Science, Prague, March 2016

  • L.M. Ghiringhelli, MPG-FHI
    Causal models in Big-Data Analytics for Novel Materials Discovery
    Invited Talk at the Materials Research Society Spring Meeting, Phoenix USA, March 2016

  • M. Scheffler, MPG-FHI
    Big-Data Analytics for Materials Science: Concepts, Challenges, and Hype
    Invited Talk at Chemistry Colloquium, University College London, London, UK, March 2016

  • A. Rubio, MPG-MPSD
    Extensions of time density functional theory to QED: QED-Chemistry
    Invited Talk at the DCP Symposium, American Physical Society (APS) APS March Meeting 2016, Baltimore, USA, March 2016

  • A. Rubio, MPG-MPSD
    Strong light-matter interactions and quantum entanglement: merging QED and TDDFT
    Invited Talk at the Nano/Bio Interface Center & Pennergy Colloquium, University of Pennsylvania, Philadelphia, USA, February 2016

  • A. De Vita, KCL
    First-Principles Molecular Dynamics in the Big-Data Era
    Invited Talk at the IMEC 17 Conference, Tel Aviv, February 2016

  • C. Carbogno, MPG-FHI
    Accurate Thermal Conductivities from First Principles
    Invited Talk at the Mini Workshop on Simulations of Thermoelectric Materials, Helmholtz Zentrum Dresden Rossendorf, February 2016

  • C. Carbogno, MPG-FHI
    Novel Theoretical Approaches to Electron-Phonon and Phonon-Phonon coupling Seminar of the Physical Chemistry Department
    Invited Talk at the Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany, February 2016

  • M. Scheffler, MPG-FHI
    Big-Data Analytics for Materials Science: Concepts, Challenges, and Hype
    Invited Talk at Colloquium (Chemistry and Materials), University of California, Santa Barbara, USA, February 2016

  • M. Scheffler, MPG-FHI
    Big-Data Analytics for Materials Science: Concepts, Challenges, and Hype
    Invited Talk at Colloquium, University of Southern California, Los Angeles, USA, February 2016

  • A. Rubio, MPG-MPSD
    First Principles Modeling of Light-induced Ultrafast Phenomena in Nanostructures and Solids,
    Invited Talk at The Frontier of Ultrafast Science: Integrating XFEL and fs-TEM for a Novel Approach to Time-resolved Science Workshop, Trieste, Italy, February 2016

  • M. Scheffler, MPG-FHI
    Big-Data Analytics for Materials Science: Concepts, Challenges, and Hype
    Invited Talk at the Symposium on Surface and Nano Science 2016, Furano, Japan, January 2016
  • C. Draxl, HU Berlin
    Quantities related to excited-state calculations
    Invited Talk at the CECAM Workshop Towards a Common Format for Computational Materials Science Data, Lausanne, January 2016

  • L.M. Ghiringhelli, MPG-FHI
    A Common energy zero for total energies
    Invited Talk at the CECAM Workshop Towards a Common Format for Computational Materials Science Data, Lausanne, January 2016

  • C. Carbogno, MPG-FHI
    Numerical Quality Control in Computational Materials’ Databases
    Invited Talk at the CECAM Workshop Towards a Common Format for Computational Materials Science Data, Lausanne, January 2016

  • A. Foster, AALTO 
    Tips and ions in high resolution imaging at water-insulator interfaces
    Invited Talk at the CECAM/Psik Workshop on Solid/Liquid Interfaces, Zurich, Switzerland, January 2016

  • K. Thygesen, DTU
    Many-body Calculations of Electronic Excitations: Are We Big-Data Ready?
    Invited Talk at the CECAM Workshop Towards a Common Format for Computational Materials-Science Data, Lausanne, Switzerland, January 2016
  • A. Rubio, MPG-MPSD
    A TDDFT formulation for strong light matter interactions: applications to energy conversion
    Invited Talk at the Colloquium of the Institut fuer Theoretische Physik, Technische Universitaet Dresden, Dresden, Germany, January 2016

  • A. De Vita, KCL
    Extreme Scale Numerical Simulation in Physics,
    Invited Talk at the Materials Science and Chemistry, Alan Touring Scoping Event on Materials Modelling, London, January 2016

2015

  • A. De Vita, KCL
    Molecular Dynamics with On-The-Fly Machine Learning of QM Forces
    Invited Talk at the MRS Fall Meeting, Boston, USA, December 2015

  • C. Draxl, HU Berlin 
    From Sharing to Insight: The NOMAD Project
    Invited Talk at the CECAM Workshop Big Data of Materials Science from First Principles - Critical Next Steps, Lausanne, Switzerland, November/December 2015

  • M. Rupp, MPG-FHI
    Challenges in Development of Accurate and Efficient Atomistic Machine Learning Models
    Invited Talk at the CECAM Workshop Big Data of Materials Science from First Principles - Critical Next Steps, Lausanne, Switzerland, November/December 2015

  • C. Carbogno, MPG-FHI
    Keeping Approximations Under Control
    Discussion Leader at the CECAM Workshop Big Data of Materials Science from First Principles - Critical Next Steps, Lausanne, Switzerland, November/December 2015
  • C. Carbogno, MPG-FHI
    Electron-Phonon Coupling: Fundamental Concepts & Heat-Transport Calculations
    Invited Talk at Meeting of the Scientific Fachbeirat, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany, November 2015

  • C. Carbogno, MPG-FHI
    Thermodynamic Equilibrium and Non-equilibrium Properties from First Principles SimGrow 2015: Simulation of chemistry-driven growth phenomena for metastable materials
    Invited Talk at Schloss Rauischholzhausen, Marburg, Germany, November 2015
  • M. Rupp, MPG-FHI
    Machine Learning for Materials Science
    Invited Talk at the University of Tokyo, Japan, November 2015

  • C. Draxl, HU Berlin 
    Insight through Sharing: Data-driven Materials Science
    Invited Talk at the 6th Workshop on Novel Methods for Electronic Structure Calculations, La Plata, Argentinia, November 2015

  • M. Rupp, MPG-FHI
    Machine Learning Models for Materials Science
    Invited Talk at the Atomic Scale National Institute for Materials Science, Tsukuba, Japan, November 2015

  • C. Draxl, HU Berlin
    Big Data in den Materialwissenschaften: Eine Quelle neuen Wissens
    Plenary Talk at the RDA Deutschland – Treffen, Potsdam, November 2015

  • A. De Vita, KCL
    Harnessing Information at the Atomic Scale: Big-Data-Augmented Investigation of the Physics and Chemistry of Materials
    Invited Talk at the ERTC 2015 Workshop, November 2015

Contributed Presentations

2018

  • A. Ziletti, MPG-FHI
    Automatic classification of pristine and defective crystal structures from noisy data using deep learning
    BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • A. Gulans, HU Berlin
    Visualizing electronic excitations
    2nd NOMAD Data Workshop, Garching, Germany, April 2018
  • S. Rigamonti, HU Berlin
    Cluster expansions with CELL: a novel python package with a focus on complex alloys
    Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • M. Kuban, HU Berlin
    Ab-initio study of the clathrate Ba8NixGe46−x−y y: Stability, structure, and electronic properties
    Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • L. Himanen, P. Rinke, and A. Foster, AALTO
    High-throughput classification and categorization of structures from atomistic simulations
    Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • S. Lubeck, HU Berlin
    Numerical-Error Estimates for DFT Calculations and Materials Databases
    Spring Meeting of the German Physical Society (DPG), Berlin, Germany, March 2018

  • A. Ziletti, MPG-FHI
    Compact representation of crystal structures using three-dimensional diffraction patterns and deep learning
    American Physical Society Meeting, Los Angeles, USA, March 2018 

2017

  • A. Ziletti, MPG-FHI
    The face of crystals: insightful classification using deep learning
    Berlin Machine Learning Meetup, SAP Berlin, Germany, December 2017

  • A. Gulans, HU Berlin
    From exact references to estimates of errors in computational materials science
    CECAM workshop Big-Data driven Materials Science, Lausanne, Switzerland, September 2017

  • R. García-Hernández and D. Kranzlmüller, LRZ
    Virtual Reality toolset for Material Science: NOMAD VR tools
    4th International Conference on Augmented Reality, Virtual Reality and Computer Graphics (SALENTO AVR 2017), Italy, June 2017
  • N. Tancogne-Dejean, MPG-MPSD
    Impact of the Electronic Band Structure in High-harmonic Generation Spectra of Solids
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • T.E. Reinhard, et al., MPG-MPSD
    Density Matrix Embedding Theory for Coupled Fermion-boson Systems
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • U. Mordovina, et al., MPG-MPSD
    On the Hunt for Better Functionals in DFT: a New Quantum Embedding Scheme
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • J. Ducke, et al. MPG-MPSD
    Intercalated porphines at the BN/Cu(111) interface: structure, electronic properties and function
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • C. Sutton, et al., MPG-FHI
    High-throughput Screening of Transparent Conducting Oxides
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • P. Pavone, et al. HUB, MPG-FHI
    The NOMAD (Novel Materials Discovery) Laboratory: Concepts, Challenges, and Results
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • L.M. Ghiringhelli, et al., MPG-FHI
    The NOMAD Analytics Toolkit: Interactive Big-Data-Driven Materials-Science over the Web
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • J. Shin, et al., HUB, MPG-FHI, MPG-MPCDF
    The NOMAD Repository - a Key Service for the Computational Materials-Science Community
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • M. Puppin, et al., MPG-MPSD, MPG-FHI
    Accessing Micro- and Mesoscopic Ultrafast Electron Dynamics in Low-dimensional Materials
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • F.G. Eich, F. Covito, A. Rubio, MPG-MPSD
    Charge and Energy Transport at the Nanoscale: A DFT perspective
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • R. Tuovinen, MPG-MPSD
    Time-dependent Quantum Transport in Nanosystems: A Non-equilibrium Green's Function Approach
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • M. Sentef, MPG-MPSD
    Theoretical Simulations of Pump-probe Spectroscopies in Solids
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • I. Theophilou, et al., MPG-MPSD
    Conditions for describing triplet states in reduced density matrix functional theory
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • C. Acosta, et al., MPG-FHI
    2-D Topological Insulators: Trends in Chemical Space
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • M. Boley, et al., MPG-FHI
    Uncovering structure-property relationships of materials by subgroup discovery
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • B. Hoock, et al., MPG-FHI, HUB
    Predicting Lattice Parameters of Ternary Compounds by Compressed Sensing
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • E. Ahmetcik, et al., MPG-FHI
    Compressed-Sensing Models for the Prediction of the (Meta-)Stability of Octet Binaries
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • R. Ouyang, et al., MPG-FHI
    Finding Descriptors for Material Properties from Billions of Candidates via Compressed Sensing: Accurate Prediction of Crystal Structures and Band Gaps from Only Chemical Composition
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • A. Ziletti, M. Scheffler, L.M. Ghiringhelli, MPG-FHI
    Automatic Crystal-structure Classification Using X-ray Diffraction Patterns and Convolutional Neural Networks
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • C. Carbogno, et al., MPG-FHI
    Numerical Quality Control for DFT–based Materials Databases
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • S. Latini, DTU
    Interlayer Excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures
    DPG Spring Conference of the Condensed Matter Section, Dresden, Germany, March 2017

  • A. Hübner, HU Berlin
    Cross-validation in the cluster expansion method
    DPG Spring Meeting, Dresden, Germany, March 2017

  • M. Troppenz, S. Rigamonti, and C. Draxl, HU Berlin
    Finite temperature properties of the thermoelectric clathrate Ba8AlxSi46-x
    DPG Spring Meeting, Dresden, Germany, March 2017

  • BSC presented NOMAD at Joint Research Mission by Research Organization for Information Science and Technology (RIST) Industrial Committee for Supercomputing Promotion (ICSCP)
    Coordinated by RIKEN and MEXT (Ministry of Education, Culture, Sports, Science and Technology), including industry representatives from Fujitsu, Sumitomo Chemical, MCHC R&D Synergy Center (subsidiary of Mitsubishi Chemical Holdings), Toray Industries, Toyota Motor Corporation, NEC corporation, February 2017

  • BSC presented NOMAD at online-meeting with representatives from Mitsubishi Research Institute in the context of a governmental ‘Strategic Innovation Promotion Program’, February 2017

  • BSC presented NOMAD at PRACE training: ‘HPC-based simulations, Engineering and Environment’, February 2017

  • R. García-Hernández, LRZ
    Realism, NPR, interaction, Virtual Reality, Serious Gaming and Applications
    Luleå Technical University, Sweden, January 2017 

2016

  • R. García-Hernández, LRZ
    Realism, NPR, Interaction, Virtual Reality, Serious Gaming and Applications
    Tianjin University, China, December 2016

  • M. Troppenz, S. Rigamonti, and C. Draxl, HU Berlin
    Structural and electronic properties of the thermoelectric clathrates Ba8AlxSi46-x and Sr8AlxSi46-x
    Deutsche Physikerinnentagung, Hamburg, Germany, November 2016

  • A. Foster, AALTO, 
    Molecularly functionalized surfaces and interfaces
    COST Workshop Reversible Control of Surface Interactions, Oxford, UK, September 2016

  • M. Stella, KCL
    A Common Format for Materials Data
    Theory and Applications of Computational Chemistry, Seattle, USA, August 2016

  • F. Illas, UB
    CO2 Conversion to Methanols
    15th International Conference on Theoretical Aspects of Catalysis, Munich, Germany, June 2016

  • R. Valero, UB
    NOMAD demonstration
    iPolymorphs, Novel Routes to Inorganic Polymorphs Workshop, Donostia, Spain, June 2016
  • S. Rigamonti, HU Berlin
    CELL: a python package for cluster expansions with large parent cells
    DPG Spring Meeting, Regensburg, Germany, March 2016

  • M. Troppenz, S. Rigamonti, and C. Draxl, HU Berlin
    Structural and electronic properties of the thermoelectric clathrates Ba8AlxSi46-x and Sr8AlxSi46-x
    DPG Spring Meeting, Regensburg, Germany, March 2016

  • C. Carbogno, MPG-FHI
    Thermal Conductivities in Solids from First Principles: Accurate Computations and Rapid Estimates
    Spring Meeting of the American Physical Society, Baltimore, USA, March 2016

  • D. Truhlar, N. Maitra, J. Perdew, MPG-MPSD
    Extensions of Time Density Functional Theory to QED: QED-Chemistry
    DCP Symposium, Spring Meeting of the American Physical Society, Baltimore, USA, March 2016

  • A. Foster, AALTO
    Tips and Ions in High-Resolution Imaging at Water-Insulator Interfaces
    CECAM/Psi-k Workshop on Solid/Liquid Interfaces, Zurich, Switzerland, January 2016

Posters

2018

  • L. Himanen, AALTO
    The Novel Materials Discovery Laboratory - Towards Data-driven Materials Science
    Computational Chemistry Days 2018, Helsinki, Finland, May 2018
  • M. Kuban, HU Berlin
    Electronic structure fingerprints as similarity measures
    BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • M. Troppenz, HU Berlin
    Cluster expansions with CELL: applications to simple and complex alloys
    BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • A. Mazheika, MPG-FHI
    Compressed-sensing analysis of CO2 activation on oxide catalysts
    BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • B. Hoock, HU Berlin
    Compressed-sensing-based feature selection: defining the best model
    BigMax Workshop 2018 on Big-Data-Driven Materials Science, Kloster Irsee, Germany, April 2018

  • B. Hoock, HU Berlin
    Compressed-sensing-based feature selection: defining the best model
    DPG Spring Meeting, Berlin, Germany, March 2018

  • M. Troppenz, HU Berlin
    Cluster expansions with CELL: applications to simple and complex alloys
    DPG Spring Meeting, Berlin, Germany, March 2018

2017

  • L. Himanen, AALTO
    The Novel Materials Discovery Laboratory - Towards Data-driven Materials Science
    Aalto Artificial Intelligence Day, December 2017

  • R. García-Hernández
    Virtual-reality view on chemistry and materials science
    WATOC 2017 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany, August/September 2017

  • R. García-Hernández and D. Kranzlmüller
    Virtual Reality toolset for Material Science: NOMAD VR tools
    4th International Conference on Augmented Reality, Virtual Reality and Computer Graphics (SALENTO AVR 2017), Italy, June 2017

  • L. Pardini, HU Berlin
    The NOMAD (Novel Materials Discovery) Laboratory,
    CSI (Colloquium Spectroscopicum Internationale), Pisa, Italy, June 2017

2016

  • M. Stella and A. Fekete
    A Common Format for Computational Materials Data
    4th TYC-Energy Materials Workshop, London, UK, December 2016 PDF

  • B. Hoock, HU Berlin
    Machine Learning of Structural and Electronic Properties of Semiconductors
    DPG Spring Meeting, Regensburg, Germany, March 2016

2015

  • M. Rupp, MPG-FHI
    Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
    18th Asian Workshop on First-Principles Electronic Structure Calculations, Tokyo, Japan, November 2015