Principal Investigators

	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).
	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.
	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.
	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.
	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.
	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).
	Prof. Dr. Dieter Kranzlmüller Leading Work Package 3, Visualization, together with Dr. Rubén García Hernández Leibniz Supercomputing Centre, Garching Univ.-Prof. Dr. Dieter Kranzlmüller is full professor of computer science at the Ludwig-Maximilians-Universität (LMU) Munich and chairman of the board of the Leibniz Supercomputing Centre (LRZ) of the Bavarian Academy of Sciences and Humanities. He has worked in parallel computing and computer graphics since 1993, with a special focus on parallel programming and debugging, cluster and especially grid computing.
	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.
	Dr. Hermann Lederer Leader of Work Package 6, HPC Infrastructure 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.
	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).
	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.
	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.
	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.

Former Principal Investigators

Stefan Heinzel ✝

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

Max Planck Computing and Data Facility, Garching

Stefan Heinzel was director of the Garching Computing Centre (RZG-MPG) of the Max Planck Society. He was 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. In 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. In 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.

Prof. Dr. Arndt Bode

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

Leibniz Supercomputing Centre, Garching

Prof. Dr. Arndt Bode was full professor of computer science at the Technical University of Munich and member of the board of the Leibniz Supercomputing Centre (LRZ) of the Bavarian Academy of Sciences and Humanities. He served as Chairman of the Board for LRZ from 2008 - 2017, and participated in NOMAD from 2015 - 2017.

Current 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.
	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.
	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.
	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.
	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.
	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.
	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.
	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.
	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. Nicolas Fabas Max Planck Computing and Data Facility, Garching Dr. Nicolas Fabas received his PhD in astrophysics from the University of Montpellier in 2011. He worked on astronomical data processing from 2012 to 2016 and now has a position as a software developer in the data science and services group at the Max Planck Computing and Data Facility.
	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.
	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.
	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.
	Dr. Adriel Domínguez García Max Planck Institute for the Structure of Dynamics of Matter, Hamburg He received his PhD degree in Natural Sciences from the University of Bremen in 2014, under the supervision of Prof. Thomas Frauenheim. He is currently a member of the theory department of the Max Planck Institute for the Structure and Dynamics of Matter since 2015. His main research interests focus on the development and applications of quantum mechanical and semiempirical molecular orbital methods, the study of the photocatalytic properties of semiconductor materials and the investigation of the electronic and optical properties of 2D materials and heterostructures. Since 2016, he is in charged of the development of the parser for DFTB+ (quantum mechanical simulation package based on the density functional thigh binding method [DFTB] ) within the NOMAD framework.
	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.
	Diana Fernanda Vélez García Barcelona Supercomputing Center She studied Interactive Media Design at ICESI University in Cali, Colombia, and is now studying for a master's degree in research and data visualization journalism, from the International University of La Rioja. Currently she works as a Data Visualization Designer for the Scientific VIsualization Team at BSC.
	Dr. Rubén García Hernández Leading Work Package 3, Visualization, together with Prof. Dr. Dieter Kranzlmüller 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.
	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.
	Kunal Ghosh Aalto University Kunal is a Masters student majoring in Machine Learning and Data Mining at Aalto University. His research interests include Deep learning, Semi-supervised learning and Generative models.He is currently a Research Assistant, investigating the use of Deep learning methods for applications in Material science. This work is jointly supervised by Prof. Aki Vehtari and Prof. Patrick Rinke of the Probabilistic Machine Learning (PML) and Computational Electronic Structure Theory (CEST) groups, respectively, at Aalto University. Before coming to Aalto he was a Software Development Engineer in Test at Amazon.
	Dr. Andris Gulans Humboldt-Universität zu Berlin He received his PhD from Aalto University in 2012. Since then, he has been a postdoctoral researcher at Humboldt-Universität zu Berlin. He is one of the core developers of the `exciting` code and involved in benchmark calculations.
	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. Matthias Scheffler. His research interests are focused on the oxidation of metal surface and machine learning.
	Lauri Himanen Aalto University He received a master's degree in engineering physics from Aalto University, minoring in computer science. His master's thesis was a theoretical study of combined quantum mechanical and classical simulations (QM/MM) in ion-liquid solutions. After a brief excursion to a software company, he was hired as a full time Ph.D. student for the NOMAD project jointly in the groups of Prof. Patrick Rinke and Prof. Adam Foster at Aalto University. He can fluently move between multiple topics and environments present in the NOMAD project, including: computational simulations, development of scientific software, web development, visualization, 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 Coordinator of Work Package 2, NOMAD Encyclopedia, together with Prof. Claudia Draxl and Jose Maria Cela 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 Encyclopedia.
	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.
	Dr. Arvid Conrad Ihrig Fritz Haber Institute of the Max Planck Society Arvid Ihrig studied physics (Bachelor's and Master's) at the Free University Berlin. He joined the FHI in April 2013 as a PhD student in physics. He graduated from the Free University in November 2017, having studied electronic structure theory method development, focusing on local Resolution of Identity strategies for hybrid functionals and MP2 in both molecular and periodic systems. Arvid joined the NOMAD team as a software developer for the Repository and Archive in September 2017.
	Marc Jäger Aalto University He graduated in Chemistry from Albert-Ludwigs-Universität Freiburg, Germany, in 2015. His master thesis in the group of Prof. Ingo Krossing was a theoretical study in the field of heterogenous catalysis. Since 2016, he is a PhD candidate in the group of Prof. Adam Foster at Aalto University, Helsinki. His research is focused on applying machine learning techniques in rational catalyst design and on simulating nano-particle catalysts.
	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.
	Dr. Aleksi Kallio CSC – IT Center for Science, Espoo He is an experienced software architect with research background in data analytics. He holds an M.Sc. in software engineering and PhD in data analytics (computer science). His work experience includes almost 20 years of developing distributed systems, web-based applications and data management solutions. More recently his focus has been large data processing and management. Currently he is managing the data analytics group at CSC, which specialises in big data computing and data science consultation.
	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.
	Dr. Ask Hjorth Larsen Max Planck Institute for the Structure and Dynamics of Matter, Hamburg 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.
	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.
	Sven Lubeck Humboldt-Universität zu Berlin He is a master's student in the group of Prof. Claudia Draxl at Humboldt-Universität zu Berlin. In the context of his bachelor’s thesis, he implemented Van-der-Waals corrections in the `exciting` code. He is currently involved in the development and quality control of the `exciting` code.
	Ari Lukkarinen CSC – IT Center for Science, Espoo He is an IT architect at CSC - IT Center for Science. He has been working with HPC and storage services. In recent years, he has been involved in the EUDAT project and other projects co-operating with EUDAT. Ari has a background in computational physics. He received PhD from Helsinki University of Technology in 2000.
	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.
	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.
	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.
	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.
	Eiaki Morooka Aalto University He holds a masters degree in Physics from Uppsala University, 2016. He is currently a Ph.D. candidate working on Machine Learning on rational design of catalysts (CritCat) under the supervision of Prof. Adam Foster at Aalto University.
	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.
	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.
	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.
	Henri Paulamäki Aalto University Henri is a Masters student in computational material physics at University of Helsinki, minoring in computer science. His bachelor's dissertation was a hands on implementation of a machine learning tool for atomistic structure search. He works in Prof. Patrick Rinke's Computational Electronic Structure Theory group at Aalto University as a research assistant. His research interests include material and computational physics as well as machine learning.
	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.
	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.
	Prof. Patrick Rinke Deputy Leader Work Package 3, Visualization with Prof. Nieminen Aalto University He leads the Computational Electronic Structure Theory (CEST) group in the Department of Applied Physics 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.
	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.
	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.
	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.
	Annika Stuke Aalto University Annika received her Master degree in physics at the Technical University of Berlin in 2015. Since then, she is a PhD student at Aalto University, Helsinki, in the Computational Electronic Structure Theory (CEST) group, led by Prof. Patrick Rinke. Her research focuses on machine learning methods such as kernel ridge regression and artificial neural networks for spectra prediction of materials.
	Christopher Sutton Fritz Haber Institute of the Max Planck Society Chris received his PhD at the Georgia Institute of Technology (Adviser: Jean-Luc Bredas) and after a six-month visiting postdoc at Duke University (Adviser: Weitao Yang), he joined the Fritz Haber Institute in May 2015. Chris is a Humboldt Postdoctoral Fellow working with Matthias Scheffler and Luca Ghiringhelli on the development and application of statistical models and machine-learning methods to facilitate the design of new materials.
	Milica Todorović Aalto University Milica runs the machine learning structure search team in the Computational Electronic Structure Theory (CEST) group at Aalto University. She took a DPhil in Materials Science from University of Oxford in 2008, then went on to specialise in development and HPC applications of large-scale first principles calculations at the National Institute for Materials Science (Japan) and Universidad Autonoma de Madrid (Spain). She joined the group of Patrick Rinke in 2015, where she develops statistical learning techniques for large-scale structure search at organic/inorganic interfaces.
	Dr. dr. Daria M. Tomecka Fritz Haber Institute of the Max Planck Society Daria M. Tomecka received her Doctorate in Physics at A. Mickiewicz University in Poznań, Poland and also the European Doctorate in Molecular Magnetism at the EIMM, University of Florence in Italy. Previously, she worked as a postdoc at University of Ghent in Belgium. She joined NOMAD in July 2016, engaging in parsers development at Humboldt University and the materials classification for the Archive and Encyclopedia. Currently, she is a postdoc, in the groups of Matthias Scheffler and Luca Ghiringhelli, focusing on materials similarity learning applied for crystal structure and also magnetic materials classifications.
	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. Martha Arbayani Zaidan Aalto University He holds a doctorate in Automatic Control and Systems Engineering from the University of Sheffield, UK in 2014. His main research area includes artificial intelligence and machine learning for various applications, including health monitoring technologies, intelligent control systems and applied physics. After working as a postdoctoral researcher at the University of Maryland, College Park, USA in 2015, he joined Aalto Science Institute and Centre of Excellent Computational Nanoscience (COMP) at Aalto University, Finland. His research currently focuses on applied machine learning for atmospheric and nanomaterial sciences.
	Dr. Thomas Zastrow Rechenzentrum Garching He received a PhD in computational linguistics from University of Tübingen. Since 2013, he is working as a data scientist at MPCDF. In NOMAD, he is involved in the development and maintenance of the NOMAD Repository and in the HPC Infrastructure and Services activities (WP6).
	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 deputy group leader 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.

Former Coworkers

	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 Professor at the University of Applied Sciences Upper Austria in Hagenberg. His research focuses on real-time interactive and collaborative environments, scientific and information visualisation, as well as multi-user game environments. He participated in NOMAD from 2015 - 2017 as a member of the LRZ team.
	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 was a post-doctoral researcher at the theory department of the FHI. He participated in NOMAD from 2015 - 2017 as a member of the MPG-FHI team.
	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. Starting in 2016, he was a post-doctoral researcher at the Fritz Haber Institute, where his research focuse on understanding electron-phonon interactions in inorganic materials. Additionally, he maintained the interface between the NOMAD Repository and Laboratory.
	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 provided technical support to the KCL team.
	Dr. Bryan Goldsmith University of Michigan 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 was a Humboldt Postdoctoral Fellow in the groups of Matthias Scheffler and Luca Ghiringhelli from 2016 - 2017. He is currently an Assistant Professor in Chemical Engineering at the University of Michigan.
	Ankit Kariryaa 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 multiple start startups. His main research interests are Dynamic Programming, Unsupervised Machine Learning and Data Mining. He worked in the Fritz Haber Institute as a developer, contributing to the NOMAD Archive and Toolkit from 2015 - 2017.
	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. He was 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.
	Dr. Martina Stella Imperial 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 was a post-doctoral researcher at King's College London with Prof. Alessandro De Vita. Her work was mainly on contributing to the development of the conversion layer, as well as the analytic toolkits in NOMAD. She is now working as a postdoctoral researcher in Imperial College London.
	Dr. Mikkel Strange Technical University of Denmark, Lyngby Mikkel Strange has a PhD in applied physics from the Technical University of Denmark and was 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.

Principal Investigators

Ciaran Clissmann

Prof. Alessandro De Vita ✝

Dr. Hermann Lederer

Former Principal Investigators

Stefan Heinzel ✝

Current Coworkers

Emre Ahmetcik

Prof. Stefan Bromley

Dr. Luz Calvo

Dr. Michele Compostella

Dr. Fernando Cucchietti

Carlos de Armas

Dr. Monica De Mier Torrecilla

Dr. Giuseppe Di Bernardo

Dr. Nicolas Fabas

Dr. Ádám Fekete

Prof. Johann-Christoph Freytag

Dr. Adriel Domínguez García

Dr. Artur Garcia

Diana Fernanda Vélez García

Kunal Ghosh

Dr. Andris Gulans

Zhong-Kang Han

Lauri Himanen

Benedikt Hoock

Axel Hübner

Georg Huhs

Dr. Janne Ignatius

Dr. Arvid Conrad Ihrig

Marc Jäger

Dr. Joaquim Jornet-Somoza

Dr. Aleksi Kallio

Prof. James Kermode

Dr. Ask Hjorth Larsen

Dr. Sergey Levchenko

Dr. Xiangyue Liu

Sven Lubeck

Ari Lukkarinen

Guillermo Marin

Dr. Maria-Cristina Marinescu

Dr. Aliaksei Mazheika

Dr. Fawzi Mohamed

Eiaki Morooka

Kylie O'Brien

Dr. Micael Oliveira

Dr. Runhai Ouyang

Dr. Lorenzo Pardini

Henri Paulamäki

Dr. Pasquale Pavone

Dr. Markus Rampp

Benjamin Regler

Dr. Santiago Rigamonti

Dr. Matthias Rupp

Dr. Jungho Shin

Atte Sillanpää

Sergi Madonar Soria

Annika Stuke

Christopher Sutton