Principal Investigators

 

Arndt Bode

Prof. Dr. Dr. Arndt Bode

  • Leading Work Package 3, Visualization, together with Dr. Rubén García Hernández

Leibniz Supercomputing Centre, Garching

Prof. Dr. Arndt Bode is Full Professor for Informatics at the Technische Universität München. His main research areas are Computer Architecture, Distributed and Parallel Computing Systems, High Performance Computing, Parallel Tools and Environments for Parallel Systems, Digital University IT Infrastructure and eLearning. He joined the BADW-LRZ as Chairman of the Board of Directors in 2008.

Leibniz Supercomputing Centre, Garching
Jose Maria Cela

Prof. Jose Maria Cela

  • Deputy leader of Work Package 2, NOMAD Encyclopedia, together with Georg Huhs

Barcelona Supercomputing Centre (BSC)

Professor Jose Maria Cela is the director of the Computer Applications in Science & Engineering department at the Barcelona Supercomputing Center (BSC). He is also associated professor of the Universidad Politecnica de Catalunya (UPC). He has participated more than 20 R+D projects and has published more than 40 papers in international journals and conferences. His research is related with the parallelisation and optimisation of numerical simulations, mainly in PDEs solvers, inverse problem simulations, ab-initio molecular dynamics codes, plasma physics codes and different types of optimisation codes (non-linear optimisation, stochastic optimisation).

Barcelona Supercomputing Centre 
Ciaran Clissmann

Ciaran Clissmann

  • Leading Work Package 7, Communication, Dissemination and Exploitation together with Kylie O'Brien
  • Deputy leader of Work Package 8, Project Management and Administration together with Kylie O'Brien

 

Pintail Ltd (PT)

Ciaran Clissmann, M.Sc., holds a Masters in Computer Science from University College Dublin, but has been a research strategist and projects expert since 1986, founding Pintail in 2001. As a computer scientist, he also has excellent insight into the interface between health and ICT, and plays an active role in the more technology-driven work-packages of several projects. Ciaran is the architect of the StudyVault system, which combines his own research background in cryptography with the needs of health projects for secure, convenient shared storage.

Pintail Ltd 
Alessandro De Vita

Prof. Alessandro De Vita

  • Leading Work Package 5, Industrial Networking 

King’s College London

Professor Alessandro De Vita has an interdisciplinary background in Physics and Materials Engineering, and holds a PhD in either discipline. Alessandro develops and applies atomistic modeling techniques involving massively parallel computing, dynamical database generation and machine learning to investigate materials’ chemo-mechanical properties. Notably, he pioneered the “Learn On The Fly” (LOTF) multi-scale scheme. The LOTF scheme was further developed with support from EU-FP-funding and applied to industrially relevant problems in a wider EU context. The LOTF method is currently being developed to include on-the-fly force learning of first-principle forces from databases, using Bayesian techniques. This requires developing novel database metrics and data representations to maximize the efficiency of knowledge inference, directly relevant for NOMAD.

King’s College London 
Claudia Draxl

Prof. Claudia Draxl

  • Member of the Executive Team
  • Leading Work Package 2, NOMAD Encyclopedia, together with Georg Huhs

Humboldt-Universität zu Berlin

Prof. Claudia Draxl is Professor at the Humboldt-Universität zu Berlin and Felllow of the Max Planck Society. Her research is dedicated to condensed-matter theory and computational materials science, spanning theorectical concepts, development of computer codes, as well their application to a variety of materials. Her team is developing exciting - an all-electron full-potential computer package implementing DFT, TDDFT, and many-body perturbation theory. A particular focus is theoretical spectroscopy - the quantum-based description of radiation-matter interaction. Actual research projects concern organic/inorganic hybrid structures, molecular switches on surfaces, thermoelectricity, semiconductor nanostructures, solar-cell materials, organic film-growth, and more.

Humboldt-Universität zu Berlin 
Daan Frenkel

Prof. Daan Frenkel

  • Deputy leader of Work Package 4, Big-data analytics, together with Prof. Gábor Csányi

University of Cambridge

Prof. Daan Frankel is the 1968 Professor of Chemistry at the University of Cambridge. He has extensive experience with classical simulation techniques and (together with B. Smit) is the author of the book Understanding Molecular Simulation, which is widely used and forms the basis of a long-running series of CECAM tutorials on simulations, that Frenkel and Smit have been running for well over a decade. His research focuses on numerical simulations of many-body systems, with a special emphasis on problems relating to ordering and self-assembly. He has published over 350 papers and two books.

University of Cambridge 
Stefan Heinzel

Stefan Heinzel

  • Deputy leader of Work Package 6, HPC Infrastructure, together with Dr. Hermann Lederer

Max Planck Computing and Data Facility, Garching

Stefan Heinzel is director of the Garching Computing Centre (RZG-MPG) of the Max Planck Society. He is a computer scientist with a diploma from the Technical University of Munich (TUM) and entered the computer science department of the Max Planck Institute of Plasma Physics (IPP) in 1979 for the development of operating systems. 1984 he changed to RZG for the development of front/end systems for HPC systems. During a research stay at SLAC he developed an infrastructure for high energy physics experiments as in CERN and SLAC. 1993 he became director of RZG. From 2006 to 2009 he additionally was technical director of the German High Performance Computing Centre for Climate- and Earth System Research. For the Distributed European Infrastructure for Supercomputing Applications (DEISA2) project he was acting as coordinator.

 Max Planck Computing and Data Facility, Garching
Francesc Illas

Prof. Francesc Illas

  • Leading Work Package 7, Communication, Dissemination and Exploitation together with Stefan Bromley

University of Barcelona

Prof. Francesc Illas is Director of Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) and Xarxa de Referència en Química Teòrica i Computacional (XRQTC). He carried out his chemistry degree studies and PhD Thesis at the Universitat de Barcelona where he became Full Professor of Physical Chemistry in 1992. He spent several periods at different research centres (IBM Almaden Research Center and Los Alamos National Laboratory) and has been invited professor at Universita’ della Calabria(Cosenza, Italy) and Université Pierre et Marie Curie (Paris, France).

 
Kimmo Koski

Dr. Kimmo Koski

  • Member of the Executive Team
  • Leading Work Package 6, HPC Infrastructure, together with Dr. Janne Ignatius and Dr. Atte Sillanpää

CSC – IT Center for Science, Espoo

Dr. Kimmo Koski is Managing Director of CSC. He has been shaping European supercomputing and data research infrastructures for a long time, and is the coordinator of EUDAT, the European Data Infrastructure.

 CSC – IT Center for Science
Risto Nieminen

Prof. Risto Nieminen

  • Member of the Executive Team
  • Deputy leader of Work Package 3, Visualization, together with Dr. Patrick Rinke

Aaalto University

Prof. Risto Nieminen is an Academician of Science of the Academy of Finland (2014), Dean of Aalto University’s School of Science (2013-2016) and 2000-13 Director of the Academy of Finland’s Centre of Excellence (CoE) in Computational Nanoscience at Aalto University. Previously, he has served as the NORDITA Director (Sweden, 2007‐8), the Chairman of the Department of Technical Physics, Helsinki University of Technology (1993‐6) and Scientific Director, Center for Scientific Computing, Finland (1989‐96). He is currently a Finnish Academy of Sciences and Letters member, 1984‐ (Chairman of the Physics Section 1994‐9), also, he is an Executive Board Member (2008‐2011). Prof. Nieminen is a member of the European Academy of Sciences (2009‐), the Finnish Academy of Technology (1997‐), an Executive Board Member (2010‐) and former member of the Science and Technology Policy Council of Finland (2005‐2008).

Aaalto University 
Angel Rubio

Prof. Angel Rubio

  • Deputy leader of Work Package 5, Industrial Networking

Max Planck Institute for the Structure of Dynamics of Matter, Hamburg

Prof. Angel Rubio is the Director of the Max Planck institute for the Structure and Dynamics of Matter in Hamburg and Full Professor at the University of the Basque Country, Spain. He is one of the founders of the European Theoretical Spectroscopy Facility (ETSF). He has done pioneering works on inorganic nanotubes and for the development of first-principles methods for elucidating excited-state properties of materials, nanostructures and biomolecules and their chemical and physical properties with special emphasis in bringing fundamental developments into real devices and materials of technological relevance. He has contributed significantly to the success of time-dependent density functional theory (TDDFT) both by working on the theory and applications as well as code development (starting the widely-used open-source electronic structure code OCTOPUS.

 Max Planck Institute for the Structure of Dynamics of Matter
Matthias Scheffler

Prof. Matthias Scheffler

  • Project Coordinator
  • Member of Executive Team
  • Leading Work Package 1, Raw-data conversion, selection and compression, together with Fawzi Mohamed
  • Leading Work Package 4, Big-data analytics, together with Luca Ghiringhelli

Fritz Haber Institute of the Max Planck Society

Prof. Matthias Scheffler is director at the Fritz Haber Institute. He is known for his pioneering work linking DFT to thermodynamics and statistical mechanics. In recent years, he and his group also developed DFT to higher accuracy levels (for example, beyond exact exchange (EX) plus the random-phase approximation for correlation and established efficient methods to accurately account for van der Waals interactions. The code FHI-aims which was developed by Scheffler and his department includes the above-mentioned features and more, including the development of O(N) scaling grid-based routines for the HPC usage and petascale performance of the code. With regard to materials, Scheffler’s main expertise is in inorganic solids, defects, surfaces, interfaces, clusters, nanostructures, and biophysics. More recently, emphasis is also put on hybrid inorganic/organic systems.

Fritz Haber Institute of the Max Planck Society 
Kristian Sommer Thygesen

Prof. Kristian Sommer Thygesen

  • Deputy leader of Work Package 1, Raw-data Conversion, Selection and Compression

Technical University of Denmark, Lyngby

Prof. Kristian Sommer Thygesen is Professor of Physics at DTU. His research is mainly focused on the development and application of density functional theory (DFT) and many-body methods for quantum transport as well as ground- and excited states properties of solids and nanostructured materials including single-molecule junctions, metal-organic interfaces, metal-oxides, graphene and other two-dimensional materials. Some of his key achievements include pioneering the non-equilibrium GW method for electron transport in nano-scale junctions, developing the linear response and excited state environment of the open source electronic structure code GPAW, and demonstrating the novel bond nature (mixed covalent-dispersive) existing at metal/graphene interfaces.

Technical University of Denmark

 

Coworkers

 

 

Emre Ahmetcik

Fritz Haber Institute of the Max Planck Society

He holds a Masters in physics from the Technical University of Berlin. In 2014, he joined the 'Big-Data' group of Matthias Scheffler and Luca M. Ghiringhelli at the Fritz Haber Institute. Currently, he works on machine learning techniques for crystal structure prediction.

Christoph Anthes

Dr. Christoph Anthes

Upper Austria University of Applied Sciences

He received his PhD from the Johannes Kepler University Linz, Austria in 2009. He is specialised in Virtual Reality and Collaborative environments and the responsible contact for the Virtual Reality and Visualisation Centre (V2C) at the Leibniz Supercomputing Centre, Munich. His research focuses on real-time interactive and collaborative environments, scientific and information visualisation as well as multi-user game environments.

Leibniz Supercomputing Centre, Garching

Dr. Björn Bieniek

Fritz Haber Institute of the Max Planck Society

Björn Bieniek received a PhD in theoretical solid state physics from the Technical University Berlin in 2016. During his PhD he investigated the properties and thermo-dynamical stability of ultra-thin ZnO on metal substrates. Since 2016 he is a post-doctoral researcher at the theory department of the FHI. His current projects include software development and applications for quality control in electronic structure databases.

Dr. Danilo Brambila

Fritz Haber Institute of the Max Planck Society

Danilo Brambila received his PhD from the Technische Universität Berlin. He worked as a research scientist from 2012 to 2016 at the Max Born Institute Berlin, where he investigated theoretical methods in photoelectron and high harmonic spectroscopy. Since November 2016, he is a post-doctoral researcher at the Fritz Haber Institute, where his current research focuses on understanding electron-phonon interactions in inorganic materials. Additionally, he maintains the interface between the NOMAD Repository and Laboratory.

Prof. Stefan Bromley

  • Leading Work Package 7, Communication, Dissemination and Exploitation together with Francesc Illas
University of Barcelona

Stefan Bromley is an ICREA Research Professor at the Institute of Theoretical and Computational Chemistry at the University of Barcelona (IQTC-UB) where he heads the Nanoclusters and Nanostructured Materials group. He obtained his PhD in Computational Physics (University of Southampton, UK) in 1997 and has held research posts in the UK (Royal Institution of Great Britain) and the Netherlands (TUDelft). He has published over 130 articles and recently edited a book on "Computational Modeling of Inorganic Nanomaterials". His research interests include understanding how nanomaterials evolve with size, and the design of new materials using nanoscale building blocks.

Christian Carbogno 

Dr. Christian Carbogno

Fritz Haber Institute of the Max Planck Society, Berlin

He received his PhD from the University of Ulm in 2009, has worked as postdoctoral scientist at the University of California Santa Barbara from 2010 to 2012, and since then has been a scientific researcher at the Fritz Haber Institute. He is one of the core developers of the FHI-aims code and in charge of coordinating the development activities in Berlin.

Fritz Haber Institute 
Luz Calvo

Dr. Luz Calvo

Barcelona Supercomputing Center

She studied Technical Engineering of Telecommunications at the UPC (Universitat Politécnica de Catalunya). She has a Master in Multimedia Project Management and a Master in User Experience Design. Currently she works as a UX Researcher at the Department of Scientific Visualization at BSC. She teaches User Experience design at BAU (University of Barcelona Design Centre) and Information Architecture at UNIR (International University of La Rioja). She also coordinates the organization of the WIAD 2015 (World Architecture Information Day) in Barcelona.

Barcelona Supercomputing Center
Alessio Comisso

Dr. Alessio Comisso

King’s College London

He received his PhD in physics (electronic structure modelling) from University of Trieste in 2007, and moved to KCL, where he authored a number of research papers in collaboration with Alessandro De Vita’s group. He is currently a HPC manager of the KCL Natural and Mathematical Faculty’s HPC facilities and has considerable experience in software/hardware interaction, including advanced parallel coding, managing parallel communications infrastructures, specifying, testing and running high performance storage devices. He is also an experienced instructor, regularly delivering courses on HPC- and data-related software usage. He will provide technical support to the KCL team.

King’s College London 

Dr. Michele Compostella

Max Planck Computing and Data Facility, Garching

He received his PhD in astrophysics from the University of Bonn in 2015, working on computational cosmology and radiative transfer simulations. After working as a postdoctoral researcher at the Max Planck Institute for Astrophysics on cosmological hydrodynamical simulations, he joined the application support group at the Max Planck Computing and Data Facility, where he focuses on scientific visualization and software development.

 

Prof. Gábor Csányi

  • Deputy leader of Work Package 4, Big-data analytics, together with Prof. Daan Frenkel

University of Cambridge

Gábor Csányi is an expert in atomistic simulation, particularly in multiscale modelling that couples quantum mechanics to larger length scales. He is currently engaged in applying machine learning techniques to materials modelling problems, in particular to generate larger scale descriptions from data on smaller scales. He is also interested in statistical problems in molecular dynamics.

 
Fernando Cucchietti 

Dr. Fernando Cucchietti

Barcelona Supercomputing Center

He is the team leader of the BSC visualization team. After getting his Ph. D. in quantum physics from the University of Cordoba, Argentina, he started working as a Director’s Postdoctoral Fellow in Los Alamos National Laboratory, USA. From there he moved to Barcelona, to work in the Institute of Photonic Sciences as a Caixa Manresa Postdoctoral Fellow. After 14 years of fundamental research on quantum computing, in 2011 Fernando moved to the Barcelona Supercomputing Center to work on high performance simulations for industry. Since 2012 Fernando is also the team leader and data scientist of the BSC Visualization Team, working on graphics, video, and interactive data visualizations.

Barcelona Supercomputing Center 

Carlos de Armas

Max Planck Institute for the Structure of Dynamics of Matter, Hamburg

He received a Master degree in Software Engineering from PolytechnicInstitute of Havana, Cuba in 2015. He is a PhD student under the supervision of Dr. Ask Hjorth Larsen and Prof. Angel Rubio. Current research interests are focused kernel-based machine-learning methods and evolutionary algorithm.

 Max Planck Institute for the Structure of Dynamics of Matter

Dr. Monica De Mier Torrecilla

Barcelona Supercomputing Center

Dr. Monica de Mier is the Business Development Officer of the Computer Applications in Science & Engineering department at the Barcelona Supercomputing Center (BSC). She holds a degree in Mathematics, a PhD in Civil Engineering and a Master in Business Administration by ESADE Business School. She has over 12 years of experience in R&D as researcher, consultant and project leader in the field of Computational Fluid Dynamics.

Barcelona Supercomputing Center

Dr. Giuseppe Di Bernardo

Max Planck Computing and Data Facility, Garching

He holds a doctorate in Astrophysics from the University of Gothenburg (Sweden, 2014). His main research area was computational astrophysics with particular focus on the simulations of diffusive particle transport in our galaxy. After working as a postdoctoral researcher at the Max Planck Institute for Astrophysics on high energy particle astrophysics simulations, he joined the data service support group at the Max Planck Computing and Data Facility. As employee at the MPCDF, he focuses on scientific visualisation and software development, being involved in several data-oriented projects within the Max Planck Society and international too, e.g. the NOMAD project.

Dr. Ádám Fekete

King’s College London

He obtained his PhD at Pázmány Péter Catholic University, Hungary in 2016 under the supervision of Prof. Árpád Csurgay with a thesis on "Surface Plasmon Resonance biosensors and Stimulated Emission Microscopy: Case studies about the interaction of the electromagnetic field and matter". Currently he is a postdoc in the group of Prof. Alessandro De Vita at King's College London.

 

 
Adam S. Foster 

Prof. Adam S. Foster

Aalto University

He is the head of the Surfaces and Interfaces at the Nanoscale group (SIN) at Aalto University. The group provides comprehensive experience in applying first principles and atomistic methods for studying nanoscale systems. He obtained his PhD at University College London, UK in 2000. After a post-doctoral position in the Laboratory of Physics, Helsinki University of Technology, Finland he became an Academy of Finland Senior Fellow in 2004 at the same lab. He was appointed Professor at the Department of Physics, Tampere University of Technology, Finland in 2009. In 2012 he returned to Helsinki as a tenured Associate Professor at Aalto University.

Aalto University 
Johann-Christoph Freytag 

Prof. Johann-Christoph Freytag

Humboldt-Universität zu Berlin

He is Professor for Databases and Information Systems at the Humboldt-Universität zu Berlin. His research interests span from query optimization and query processing in object-relational database management systems (ORDBMSs), to privacy support in database systems and information systems, data quality in databases, semantic web, and cloud computing. He has accompanied the development of the NOMAD Repository, significantly contributing to design and scalability of the database.

Humboldt-Universität zu Berlin 

Dr. Artur Garcia

Barcelona Supercomputing Center

Dr. Artur Garcia is a physicist and computer engineer. He received a Ph.D in Physics from the Institut of Photonic Sciences (ICFO) in 2010 working in Quantum Computation and Quantum Information. He joined BSC-CNS in 2016, working on the visualization and data processing group. He contributes to NOMAD working on the Encyclopedia preprocessor.

Barcelona Supercomputing Center

Dr. Rubén García Hernández

  • Leading Work Package 3, Visualization, together with Prof. Arndt Bode

Leibniz Supercomputing Centre, Garching

Rubén studied Computer Science at the University of Granada (Spain) where he obtained his PhD in Computer Graphics in 2009. He has worked in the Universities of Granada, Girona and Hasselt, and in the Allegorithmic firm. He is currently at the Leibniz Supercomputing Centre at the Bavarian Academy of Sciences in Munich. His current research focuses on virtual reality and Immersive Visualization.

Luca Ghiringhelli 

Dr. Luca Ghiringhelli

  • Leading Work Package 4, Big-data analytics, together with Matthias Scheffler

Fritz Haber Institute of the Max Planck Society, Berlin

Since 2011, he has been a group leader in the theory group of the Fritz Haber Institute. His background is in computational statistical mechanics and electronic structure methods, applied for the evaluation of thermodynamic and kinetic properties of bulk materials, surfaces, and nano-clusters. Recently, he started applying methods inspired to compressed sensing to the modeling of big data in materials science. He is also involved in the development of the NOMAD repository.

Fritz Haber Institute of the Max Planck Society, Berlin 

Dr. Bryan Goldsmith

Fritz Haber Institute of the Max Planck Society, Berlin

Bryan's research uses electronic-structure theory and molecular simulation techniques, as well as data analytics tools, to understand catalysts and materials under realistic conditions. He obtained his PhD in Chemical Engineering at the University of California Santa Barbara (2015). Bryan is currently a Humboldt Postdoctoral Fellow in the groups of Matthias Scheffler and Luca Ghiringhelli. Bryan is contributing to Work Package 4 for the development and application of data-analytics tools to analyze materials-science data.

Zhong-Kang Han

Fritz Haber Institute of the Max Planck Society

Zhong-Kang Han received his Master's degree in Physical Chemistry in 2015 from the University of Chinese Academy of Sciences under the supervision of Prof. Yi Gao. Subsequently, he was a joint-PhD candidate at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin, Germany under the supervision of Dr. Sergey Levchenko and Prof. Mattihas Scheffler. His research interests are focused on the oxidation of metal surface and machine learning.

Benedikt Hoock

Humboldt-Universität zu Berlin

He graduated in physics in 2015 at the Ludwig-Maximilians-Universität in Munich and hold a scholarship of the Elite Network of Bavaria. Since 2015, he is a PhD student both in the group of Prof. Draxl at the Humboldt-Universität zu Berlin and the group of Dr. Ghiringhelli at the Fritz-Haber-Institut in Berlin. Currently, he is developing machine learning techniques for the prediction of lattice constants, ground-state energies and band gaps of binary and ternary materials.

 

Axel Hübner

Humboldt-Universität zu Berlin

He has graduated from the of the group of Prof. Draxl, with a bachelor thesis on cross-validation methods. Currently, he is a master student at the HU, holding a scholarship for outstanding students of the Konrad-Adenauer foundation. His work is on statistical tools used in the cluster expansion and beyond.

 

Georg Huhs 

Georg Huhs

  • Coordinator of Work Package 2, NOMAD Encyclopedia, together with Prof. Claudia Draxl and Jose Maria Cela

Barcelona Supercomputing Center and Humboldt-Universität zu Berlin

He received his degree in physics at Graz University of Technology and works as researcher in the field of computational physics. He has contributed to several plasma and electronic structure codes with parallelisation, performance analysis and optimisation, algorithmic changes, parallel IO, and software development processes. Further, he is one of the initial contributors to the CECAM driven ESL (electronic structure library). His recent work is oriented towards data aspects in material science, in particular in the context of NOMAD, where he coordinates the implementation of the Materials Encyclopedia.

Barcelona Supercomputing Center 
Janne Ignatius 

Dr. Janne Ignatius

  • Leading Work Package 6, HPC Infrastructure, together with Dr. Kimmo Koski and Dr. Atte Sillanpää

CSC – IT Center for Science, Espoo

He is Project Director for Computing Research Infrastructures. He has led and supervised supercomputer procurements, run Computing Services division at the CSC – IT Center for Science, and is responsible for the Finnish participation in computing infrastructures, including PRACE.

CSC – IT Center for Science 

Dr. Joaquim Jornet-Somoza

Max Planck Institute for the Structure of Dynamics of Matter, Hamburg

He received his PhD in Theoretical and Computational Chemistry from the University of Barcelona in 2010. The research interests of Dr. J. Jornet-Somoza can be outlined under the general topic: ab-initio simulation of excited states. This includes many different scientific areas, ranging from the study of molecular magnets to light- matter interaction on biological systems going through molecular dynamics (both quantum and semiclassical) and computational developing.

 Max Planck Institute for the Structure of Dynamics of Matter
 

Ankit Kariryaa

Fritz Haber Institute of the Max Planck Society, Berlin

He holds a Masters in Intelligent Systems from the Bielefeld university. Previous to his Masters, he worked as a software engineer for one year and during his Masters he was associated with multi start startups. His main research interests are Dynamic Programming, Unsupervised Machine Learning and Data Mining. Since November, 2015 he is working in the Fritz Haber Institute as a developer, contributing to Work Package 1 and Work Package 4.

 
James Kermode 

Prof. James Kermode

University of Warwick

He is a university lecturer at the Centre for Predictive Modelling and the School of Engineering, University of Warwick. He holds a PhD in theoretical condensed matter physics (Cambridge, 2008) and has expertise in developing multiscale materials modelling algorithms and the software that implements them including some very recent work with A. De Vita applying machine learning to speed up first principles molecular dynamics. He has a track record using information-efficient, parameter-free modelling to make quantitative experimentally verifiable predictions of “chemomechanical” materials failure processes where stress and chemistry are tightly coupled.

University of Warwick 
Ask Hjorth Larsen 

Dr. Ask Hjorth Larsen

Max Planck Institute for the Structure and Dynamics of Matter, Hamburg and Department of Physical Chemistry, Faculty of Chemistry, University of Barcelona

He received his PhD in physics from the Technical University of Denmark in 2012. He has extensive programming experience in scientific computing. He is one of the core developers of the GPAW code for electronic structure calculations as well as the Atomic Simulation Environment (ASE). He has experience with parallel programming and large-scale (massively parallel) calculations.

Max Planck Institute for the Structure and Dynamics of Matter, Hamburg 
Hermann Lederer 

Dr. Hermann Lederer

  • Deputy leader of Work Package 6, HPC Infrastructure, together with Stefan Heinzel

Rechenzentrum Garching

He is deputy director of the RZG. He received a diploma in physics from the University of Munich (1982) and a PhD in Natural Sciences from the Technical University of Munich (1987; research area: molecular biophysics). After a post-doc position at the Max Planck Institute of Biochemistry with research stays at ILL, Risoe National Lab, and DESY, he took a position at RZG where he built up the high performance applications group and headed it from 1995 till 2009 when he became RZG deputy director. In the EU DEISA project he was leader of the Applications Task Force. For IFERC, he is EU expert for supercomputing.

 Rechenzentrum Garching

Dr. Sergey Levchenko

Fritz Haber Institute of the Max Planck Society

Sergey V. Levchenko is currently a group leader at the Fritz Haber Institute of the Max Planck Society. He received his M.Sc. degree in applied physics and mathematics at the Moscow Institute of Physics and Technology, Moscow, Russia, and a Ph.D. degree in quantum chemistry at the University of Southern California, Los Angeles, CA, USA. Levchenko's main scientific interests include electronic-structure method development, and application of density-functional and wave-function methods to model molecules and materials at realistic temperature, pressure, and doping conditions, in particular in the areas of heterogeneous catalysis and semiconductor interfaces. He is also developing data-mining and machine-learning methods for finding physically meaningful descriptors for first-principles high-throughput materials design. 

Dr. Xiangyue Liu

Fritz Haber Institute of the Max Planck Society

After the undergraduate study on chemistry at the Wuhan University, China, she joined Weixue Li's group in State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, China, researching mainly on the structure-properties relationship of metal nanoparticles. Then she joined Fritz-Haber-Institut, developing the wave-function based methods for materials, supervised by Dr. Igor Ying Zhang and Prof. Matthias Scheffler.

Guillermo Marin

Guillermo Marin

Barcelona Supercomputing Center

He holds a Bachelor in Fine Arts from the Universitat de Barcelona (2003) and a Masters degree in Computer Animation from Universitat Pompeu Fabra (2004). For more than ten years, he has worked in the audiovisual industry as a 3D Animator and Generalist for projects including TV series and shows, projection mappings, live anination, films, and advertisement. Since 2012 to the present, he is the Lead Artist at the BSC Visualization Team, and co-director of the Master Universitario en Animación at Universitat Pompeu Fabra, in Barcelona, Spain.

Barcelona Supercomputing Center
Maria-Cristina Marinescu 

Dr. Maria-Cristina Marinescu

Barcelona Supercomputing Center

She is a research scientist at BSC. She received her PhD from the University of California, Santa Barbara, in 2002. Since then she was a post-doc at MIT, then worked for five years as a research staff member at IBM Research, mainly on the design of programming models for widely distributed applications. From 2008 to 2012 she was a visiting faculty at Carlos III University in Madrid, working on programming models for embedded system design and social networks. She joined BSC in 2012; and her current interests focus on Semantic Web technologies, socio-technical networks, and embedded / wireless systems.

Barcelona Supercomputing Center 

Dr. Aliaksei Mazheika

Fritz Haber Institute of the Max Planck Society

He studied at the Belarussian State University (BSU) and at the Ruhr-University of Bochum. His PhD was done at the BSU and at the University of Bonn. Since 2014 he joined the Fritz-Haber-Institue as a postdoc. His main research interests are in the fields of first-principles simulations of solid materials, mainly semiconductors, with respect to their catalytic activity, modeling of gas-phase and supported clusters, machine learning.

Fawzi Mohamed

Dr. Fawzi Mohamed

  • Leading Work Package 1, Raw-data Conversion, Selection and Compression, together with Matthias Scheffler

Fritz Haber Institute of the Max Planck Society, Berlin

He did his PhD at the ETH Zürich on DFT MD simulation, connected with the development of the open source DFT package CP2K/Quickstep. Since, he has worked at the Scuola Normale di Pisa, at the Humboldt University in computational chemistry and as Senior Software Engineer at The Qt Company in Berlin. He will join the team at the Fritz Haber Institute in April 2015, working on code-independent data conversion and compression.

Fritz Haber Institute of the Max Planck Society, Berlin

Helena Muñoz Galan

University of Barcelona

She graduated in chemisty in 2015 at the Universitat de Barcelona in Barcelona. Since 2015, she is working in the group of Prof. Francesc Illas. Currently, she is studying for a master's in Nanoscience and Nanotechnology and deeply studying the carbon dioxide catalysis process on a wide range of materials.

 

Kylie O'Brien

  • Leading Work Package 7, Communication, Dissemination and Exploitation together with Ciaran Clissmann
  • Deputy leader Work Package 8, Project Management and Administration together with Ciaran Clissmann

Pintail Ltd.

Kylie O'Brien, Ph.D., holds a doctorate in Analytical Chemistry from the University of Minnesota (2005) . From research in neuroscience and pharmaceuticals, she moved on to join Pintail in 2012 as a European projects consultant. As an academic researcher with experience administering European projects, she provides advice and supports effective administration of multinational projects. Kylie also leads the communication and dissemination activities on a number of projects, ensuring that exciting research results reach a wide range of audiences .

 
 

Dr. Micael Oliveira

Max Planck Institute for the Structure of Dynamics of Matter, Hamburg

Micael Oliveira received his PhD in theoretical physics from the University of Coimbra (Portugal) in 2009. He has worked as a postdoctoral fellow at the Université Lyon 1 (France) and the University of Liège (Belgium). His research has focused in applications of time-dependent density-functional theory (TDDFT) to atoms and molecules. He is currently a software developer at the Theory Department of the Max-Planck Institute for the Structure and Dynamics of Matter, in Hamburg, Germany.

 Max Planck Institute for the Structure of Dynamics of Matter
 

Dr. Runhai Ouyang

Fritz Haber Institute of the Max Planck Society, Berlin

Runhai Ouyang received his PhD in Physical Chemistry in 2014 from Dalian Institute of Chemical Physics (DICP), Chinese Academy of Sciences (CAS), under the supervision of Prof. Wei-Xue Li. After the postdoctoral research at The University of Sydney (advisor: Prof. Jeffrey Reimers) in 2014 and University of California Riverside (advisor: Prof. De-en Jiang) in 2015, he joined the 'big-data' group led by Matthias Scheffler and Luca M. Ghiringhelli. His current research interests focus on the method development of big-data analytics/machine learning for descriptor identification of material properties.

Fritz Haber Institute 

Dr. Lorenzo Pardini

Humboldt-Universität zu Berlin

He received a PhD in physics at the University of Modena and Reggio Emilia in 2009. He has experience in many experimental techniques, like plasma spectroscopy, Raman spectroscopy, X-ray florescence. He has developed programs for the calculation of X-ray magnetic dichroism in Wien2k and to simulate electron energy loss spectra in exciting.

Pasquale Pavone 

Dr. Pasquale Pavone

Humboldt-Universität zu Berlin

He received his PhD in Condensed-Matter Theory at SISSA-ISAS in Trieste in 1991. He is a specialist in ab-initio lattice dynamics. His has experience in professional software development, working for 5 years at Atomistix A/S (Copenhaghen) as Scientific Application Specialist with focus on the developement of tools for atomic-scale modelling. Pasquale Pavone is implementation coordinator and responsible for the overall development of the exciting code in the group of Claudia Draxl at the Humboldt-Universität zu Berlin.

 Humboldt-Universität zu Berlin
Alejandro Perez

Dr. Alejandro Perez

Max Planck Institute for the Structure and Dynamics of Matter, Hamburg

He got his PhD from New York University working on Path Integral Studies of Condensed Phases in 2011. He joined the group of Angel Rubio in San Sebastian in 2011. Presently he is a postdoc in the group of Angel Rubio at the Max Planck Institute for the Structure and Dynamics of Matter in Hamburg working on development of novel algorithms and applications to complex systems, methods to compute free energy differences in complex systems, algorithms in quantum chemistry to describe electronic correlation, thermal conductivity of carbon nanotubes and applications of compressed-sensing to chemistry.

Max Planck Institute for the Structure and Dynamics of Matter, Hamburg

Dr. Markus Rampp

Max Planck Computing and Data Facility, Garching

He is head of the high-performance computing (HPC) applications group of the Max Planck Computing and Data Facility. He received a diploma in physics (1997) and a PhD in Natural Sciences (research area: computational astrophysics), both from the Technical University of Munich. After working as a pre and postdoctoral researcher at the Max Planck Institute for Astrophysics (1997-2003) he joined the RZG, where he has been leading software development and support for computational biology applications, scientific visualization (since 2008) and HPC application support (since 2010).

Benjamin Regler

Fritz Haber Institute of the Max Planck Society

He received a master degree in Theoretical Physics at the Technische Universität Berlin. Since 2016, he is a PhD student in the group of Prof. Scheffler. He uses functional dependences analysis and subgroup discovery methods to reduce high-dimensional feature spaces for compressed sensing based methods. His current research focuses on the prediction of crystal lattice structures and of the plasticity of real materials.

 

Dr. Santiago Rigamonti

Humboldt-Universität zu Berlin

Since 2012, he is a post-doc fellow in the solid-state theory group of Prof. Draxl. His background is density-functional theory, time-dependent density-functional theory, and ab-initio statistical thermodynamics. He has developed a novel cluster-expansion technique for complex alloys, which allows fast predictions of materials structures and properties. His current focus is on thermoelectric materials and electron tansport.

Patrick Rinke 

Prof. Patrick Rinke

  • Deputy Leader Work Package 3, Visualization with Prof. Nieminen

Aalto University

He leads the Computational Electronic Structure Theory group in the Department of Applied Phyiscs at Aalto University and is a member of the Computational Nanoscience center of excellence (COMP) of the Academy of Finland. He received his PhD from the University of York in England in 2003. Subsequently, he was a post-doctoral scholar at the Fritz Haber Institute (FHI) of the Max Planck Society in Berlin, Germany, and in the Materials Department at the University of California Santa Barbara (UCSB) before becoming a group leader at the FHI in 2009.

Aalto University 

Dr. Matthias Rupp

Fritz Haber Institute of the Max Planck Society

Matthias Rupp leads the Machine Learning for Materials research group at the theory department of the Fritz Haber Institute. He develops kernel-based machine-learning methods for fast and accurate interpolation between electronic-structure calculations. Matthias is contributing to Work Package 4 for development and application of data-analytics tools.

Sergi Madonar Soria

Barcelona Supercomputing Centre

He is a research project manager at BSC. He is a telecommunication engineer from Polytechnic University of Catalonia (UPC), holds a master in telecommunications management and another one in business administration in knowledge society. Previously he was working for Barcelona City Council for more than 4 years in the ICT International Office as international project manager.

Dr. Martina Stella

King’s College London

She received a PhD in Theoretical Chemistry in 2016 from the University of Bristol under the supervision of Prof. Fred Manby with a thesis on "Quantum embedding for molecular systems: a projection-operator approach". She is currently a post-doctoral researcher at King's College London with Prof. Alessandro De Vita. Her work is mainly on contributing to the development of the conversion layer as well as the analytic toolkits in NOMAD.

 

Dr. Jungho Shin

Humboldt-Universität zu Berlin

He received his Ph. D in theoretical chemistry from Yonsei University, Seoul, Korea in 2014. Currently he is working as a post-doctoral researcher at Humboldt University in Berlin, with a fellowship program of Max Planck Society from Fritz Haber institute. He is mainly responsible for management of database, user support of the NoMaD Repository, and works on future developments of its codebase.

Atte Sillanpää

  • Leading Work Package 6, HPC Infrastructure, together with Dr. Janne Ignatius and Dr. Kimmo Koski

CSC - IT Center for Science Ltd.

He received his Ph.D from the University of Oulu, Finland, in 2003 for computational modelling of solution dynamics and equilibria. He now acts as a senior application specialist at CSC – IT Center for Science, maintaining chemistry modelling software installations and supporting researchers in using HPC.

 

Dr. Mikkel Strange

Technical University of Denmark, Lyngby

Mikkel Strange has a PhD in applied physics from the Technical University of Denmark and has been involved in developing the ASE and GPAW electronics structure codes, as well as an atomistic non-equilibrium GW code involving large scale parallel calculations and Programming.

 
 

Maria Troppenz

Humboldt-Universität zu Berlin

She received a master degree in Physics at the Humboldt-Universität zu Berlin. Since 2016, she is a PhD student in the group of Prof. Draxl. She has applied and developed numerical tools in the context of the cluster expansion technique to study structural and electronic properties of thermoelectric materials. Her current research focuses on the development of novel methods for the ab-initio calculation of electronic transport in complex alloys.

 

Dr. Rosendo Valero

Department of Physical Chemistry, Faculty of Chemistry, University of Barcelona

Rosendo Valero received a PhD in Physical Chemistry with a focus on reaction dynamics from University of Barcelona in 2001. He pursued research in several topics at different postdoctoral positions in The Netherlands (University of Leiden, with Prof. Geert-Jan Kroes), USA (University of Minnesota, with Prof. Donald Truhlar), Portugal (University of Coimbra, with Prof. Luís Batista de Carvalho) and South Korea (UNIST, with Prof. Kwang-Soo Kim). He joined the group of Professor Francesc Illas at University of Barcelona in November 2015. He has ample experience in code development, especially in the context of in-house classical, semiclassical and quantum reaction dynamics program packages and of quantum chemistry codes (Mopac, GAMESS, Hondo).

 
 

Dr. Ioan Vancea

Humboldt-Universität zu Berlin 

Ioan Vancea received a PhD from Loughborough University, Department of Mathematical Sciences, and he holds a Master degree in Informatics, as well. From research in computational soft matter physics and computational biophysics he moved towards software engineering having a leading role in technical implementation and scientific development of the ARP/wARP software suite for crystallographic structure determination at European Molecular Biology Laboratory, Hamburg. As part of NOMAD, he is responsible for the design, implementation and deployment of a state of the art RESTful API service for Materials Encyclopedia. He is also highly involved in architecting, implementing and provisioning a reliable, scalable, secure, and highly performing infrastructure for NOMAD Encyclopedia.

 

Dr. Sri Harsha Vathsavayi

CSC - IT Center for Science Ltd.

He received a Ph.D in Software Engineering from Tampere University of Technology, Finland, in 2016. He is currently working as a software specialist in Data Analytics group at CSC - IT Centre for Science. Since June 2016, he is involved in work package 6.

Dr. Francesc Viñes

University of Barcelona

Dr. Francesc Viñes is a Ramón y Cajal researcher at the Institute of Theoretical and Computational Chemistry (IQTC) at the University of Barcelona (UB), Spain, since 2014, where his current research lines on heterogeneous catalysis and photocatalysis, green chemistry, and layered materials, with over 70 research papers altogether. He obtained his PhD in Theoretical and Computational Chemistry (UB) in 2008, and joined the Chair of Theoretical Chemistry (TC) at Friedrich-Alexander Universität (FAU) Erlangen-Nürnberg and the Cluster of Excellence for Advanced Materials (EAM), Germany, up to 2011, when he joined UB and the Superior Council of Scientific Research (CSIC) until 2014. He is intensively immersed in developing machine learning protocols within NOMAD to find new materials for CO2 capture, storage, and activation.

 

Dr. Yanggang Wang 

Fritz Haber Institute of the Max Planck Society, Berlin

Yanggang Wang received his PhD in 2014 from Tsinghua University (China) under the supervision of Prof. Jun Li . After that, he worked as a postdoctoral RA at Pacific Northwest National Laboratory (USA) under the supervision of Dr. Roger Rousseau and Dr. Vassiliki-Alexander Glezakou until 2016. He is now a Humboldt postdoctoral research fellow at FHI under the supervision of Dr. Sergey Levchenko and Prof. Mattias Scheffler. His research interests are focused on the fundamentals of heterogeneous catalysis and machine learning.

 
 

Dr. Angelo Ziletti 

Fritz Haber Institute of the Max Planck Society, Berlin

During his PhD in Physical Chemistry (Boston University, 2015) Angelo investigated the properties of low-dimensional materials by means of quantum mechanical simulations. This work – conducted under the supervision of Prof. David Coker and Prof. Antonio Castro Neto - resulted in the prediction of a novel material (phosphorene oxide) later experimentally confirmed. Currently, he is a post-doctoral researcher at the Fritz-Haber-Institute working on both development and application of machine learning techniques in the context of (big-data) materials science. His current research interests include unsupervised machine learning, neural networks, and similarity learning.