Principal Investigators

 

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.

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 
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
Hermann Lederer 

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.

 Rechenzentrum Garching
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

 

Current Coworkers

 

 

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 

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. 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.

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 

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. 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.

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.

Aalto University 
 

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.

Aalto University 

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 graduated from 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

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.

 
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 

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.

Aalto University 

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
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 

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. 

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.

 

 

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.

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.

 Max Planck Institute for the Structure of Dynamics of Matter

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

Dr. Jessica Pietsch

Fritz Haber Institute of the Max Planck Society

Jessica received her PhD in biochemistry from the Free University 2012. After working for some years as a postdoctoral researcher in the field of space biology where she mainly organized and coordinated the experiments, she joined the NOMAD team from Prof. Scheffler end of January 2018 as a scientific coordinator.

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 (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.

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.

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.

 

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.

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.

 

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. 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. 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).

 Rechenzentrum Garching