Invited NOMAD Presentations

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

  • 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

  • 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

  • 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

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

  • L. 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

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

  • L. 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

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

  • L. 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
  • 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

  • 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

  • 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. 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. 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

  • 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. 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

  • L. 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
  • 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

  • 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. 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. 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
    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

  • L. 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. 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. 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. 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 NOMAD Presentations

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. 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. 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

NOMAD Posters

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