Matthias Scheffler

Prof. Matthias Scheffler

  • Project Coordinator
  • Principal Investigator

Fritz Haber Institute of the Max Planck Society

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 developed DFT to higher accuracy levels 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
Luca Ghiringhelli

Dr. Luca Ghiringhelli

  • Deputy Principal Investigator

Fritz Haber Institute of the Max Planck Society

Since 2011, Ghiringhelli 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. Since January 2018, he is co-leading (together with Geoffroy Hautier), the Psi-k working group on High-throughput screening and data analytics.

Christian Carbogno

Dr. Christian Carbogno

  • Deputy Principal Investigator

Fritz Haber Institute of the Max Planck Society

Droctor Christian Carbogno leads the Charge and Heat Transport group at the Theory Department of the FHI. In his research, he has been heavily involved in advancing and developing new functionalities for the electronic structure code FHI-aims, e.g., analytic strain derivatives, density-functional perturbation theory, and novel ab initio formulation for the heat flux. Since 2016, he is heading FHI’s contributions to the ELPA-AEO project.

 

Prof. Erwin Laure

  • Principal Investigator

Max Planck Computing and Data Facility

Since March 2020, Erwin Laure has been the new Director at the Max Planck Computing and Data Facility. Prior to that, he worked at KTH, the Royal Institute of Technology in Stockholm, Sweden. At the KTH he was engaged as the Director of the PDC, the Center for High Performance Computing, and as a professor in Computer Science.

Dr. Hermann Lederer

  • Deputy Principal Investigator

Max Planck Computing and Data Facility

Hermann Lederer is the Deputy Direcor of the Max Planck Computing and Data Facility. 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 MPCDF Deputy Director. In the EU DEISA project he was leader of the Applications Task Force. For IFERC, he is EU expert for supercomputing.

Dr. Markus Rampp

  • Deputy Principal Investigator

Max Planck Computing and Data Facility

Doctor Markus Rampp is head of the HPC applications group of the MPCDF and is coordinating the ELPA library developments. He received a diploma in physics (1997) and a PhD in natural cciences (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 MPCDF, where he has been leading software development and support for computational biology applications, scientific visualization (since 2008) and HPC application support (since 2010).

Claudia Draxl

Prof. Claudia Draxl

  • Deputy Project Coordinator
  • Principal Investigator

Humboldt-Universität zu Berlin

Claudia Draxl is Professor at the Humboldt-Universität zu Berlin and Felllow of the Max Planck Society. She is known for her expertise in all-electron methods and codes. With her team she has developed the exciting code. Excitations are in the focus of her research, using, one- and two-particle Green function methods to describe various spectroscopic probes. Being an expert in electron-vibrational coupling in condensed matter she is leading a collaboration team in the European Theoretocal Spectroscopy Facility (ETSF). Draxl is responsible for the NOMAD Repository, and involved in high-throughput projects.

Dr. Markus Scheidgen

  • Deputy Principal Investigator

Humboldt-Universität zu Berlin

Doctor Markus Scheidgen is a computer scientist and expert in model-based management and analysis of complex heterogeneous data. He researched data management systems in wide range of domains, including wireless networks, sensor networks, disaster management, and source code mining. After joining the NOMAD Laboratory in 2017, he redesigned and consolidated the data and processing infrastructure of the NOMAD Repository, Archive, and Encyclopedia. He now is responsible for all technical developments regarding NOMAD.

Dr. Annika Scior

  • Assistent to the Coordinator

Humboldt-Universität zu Berlin

Further information will follow in due course.

Humboldt-Universität zu Berlin
Kristian Sommer Thygesen

Prof. Kristian Sommer Thygesen

  • Principal Investigator

Technical University of Denmark

Kristian Sommer Thygesen is Professor of Physics at DTU and Head of the CAMD section at the DTU Physics Department. Among his recent research activities of direct relevance for the NOMAD are several high throughput (HT) computational screening studies of novel two-dimensional materials, metal-oxides and –nitrides for photo catalytic water splitting, functionalized porphyrins for dye sensitized solar cells. Beyond his HT activities, Sommer Thygesen is developing advanced beyond-DFT methods for excited- state and groundstate calculations of inorganic solids.

Technical University of Denmark

Prof. Dr. Andreas Grüneis

  • Principal Investigator

Technische Universität Wien

Professor Andreas Grüneis performs research with a focus on electronic wave function based theories in particular coupled cluster methods for ground and excited state properties of materials. The continued and pioneering effort of his group to expand the scope of coupled cluster methods in solid state systems has lead to the development of the cc4s code that will be further developed and released to the community in the course of WP3.

James Kermode

Prof. James Kermode

  • Principal Investigator

University of Warwick

James Kermode is a Reader in WCPM and the School of Engineering, where he develops concurrent multiscale quantum/classical simulation techniques and applies them to make quantitative predictions for chemo-mechanical systems. He is also Co-director of the HetSys Centre for Doctoral Training and the Warwick Centre for Predictive Modelling. Kermode completed his PhD in the theory of condensed matter (Cambridge, 2008) and held postdoctoral positions in Cambridge Engineering and Kings College London Physics, before moving to Warwick as an Assistant Professor in 2014. He was promoted to Associate Professor in 2016 and Reader in 2019. Kermode is a member of the UK Car Parrinello high-end computing consortium and of the international advisory board for the Multiscale Materials Modelling series of international conferences as well as for International Congress on Fracture ICF15 (Atlanta, 2021).

University of Warwick

Prof. Xavier Gonze

  • Principal Investigator

Université Catholique de Louvain

Xavier Gonze is professor at the Université Catholique de Louvain (UCL) with more than 30 years of research experience, initiated ABINIT 20 years ago. He currently synchronizes its worldwide development and supervises the test farm management. Among his more than 200 publications, more than a dozen concerns the Green's function theory or usage. He is leading the Psi-k working group on Software Engineering.

Prof. Geoffroy Hautier

  • Principal Investigator

Université Catholique de Louvain

Geoffroy Hautier, a young professor at UCL, is a well-established early developer and contributor to the Materials Project. His more than 90 related publications have shown the power of high-throughput computations for the discovery of new materials for batteries, optoelectronic applications, thermoelectrics applications, catalysis, etc. He is leading the Psi-k working group on High-throughput screening and data analytics. Prof. Hautier is an Associate editor for npj computational materials.

Prof. Gian-Marco Rignanese

  • Principal Investigator

Université Catholique de Louvain

Rignanese is a senior researcher of the National Fund for Scientific research is together a long-term contributor to the ABINIT project, a skilled user of Green functions and a recent key player in the Materials Project, as demonstrated in his more than 90 publications. At present, he is heading different projects that build on both ABINIT and the Materials project strengths to open new domains of high-throughput search for new materials.

Jose Maria Cela

Prof. Jose Maria Cela

  • Principal Investigator

Barcelona Supercomputing Center

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 in more than 20 R&D projects and has published more than 50 papers in international journals and conferences. His research is related with the parallelization and optimization of numerical simulations, mainly in PDEs solvers, inverse problem simulations, ab-initio molecular dynamics codes, plasma physics codes and different types of optimization codes (non-linear optimization, stochastic optimization).

Barcelona Supercomputing Centre 
 

Albert Farres

  • Deputy Principal Investigator

Barcelona Supercomputing Center

Further information will follow in due course.

 

 Jussi Heikonen

  • Principal Investigator

CSC - IT Center for Science Ltd

Further information will follow in due course.

 

Pekka Lehtovuori

  • Deputy Principal Investigator

CSC - IT Center for Science Ltd

Further information will follow in due course.

Prof. Gábor Csányi

  • Principal Investigator

University of Cambridge

Csányi is Professor of Molecular Modelling in the Engineering Laboratory has been a pioneer in multiscale modelling, bridging the length and time scales between processes that occur on nano scale, involving full quantum mechanics and electronic structure, and those on the micron scale that involve molecular mechanics, such as brittle fracture, thin film growth, etc. Lately, he has been at the forefront in applying machine learning techniques to materials models, developing new descriptors of atomic environments in both solids and molecules that, coupled with statistical learning techniques, promise to impact the depth and breadth of atomic modelling from drug design, reaction chemistry to thermochemistry of alloys and stress corrosion fracture.

Dr. Marc Torrent

  • Principal Investigator

Commissariat a l’Energie Atomique et Aux Energies Alternatives (CEA)

He is head of ‘Electronic Structure group’ at CEA. He mainly works in computational modelling of the electronic and vibrational properties of materials. He is the author of 70 publications in the field of condensed matter physics, with about 9000 citations. He is one of the main developers of the ABINIT software, involved more particularly in the parallelization of the code. He is member of the advisory board of the code and was involved within the Prace-2IP WP8 project. Marc Torrent is an expert in software development (senior expert at CEA in the field of ‘Computer, software and systems technologies - Architecture and algorithms’). In addition, Marc Torrent is involved in the CCRT computing center committees.

 

Christine Menaché

  • Deputy Principal Investigator

Commissariat a l’Energie Atomique et Aux Energies Alternatives (CEA)

Menaché is manager of TGCC facility (‘Très Grand Centre de calcul du CEA’) and business manager of CCRT (‘Computing Centre for Research and Technology’). In this context, she developed numerous industrial partnerships, connecting advanced HPC users and computing centers operational teams. She coordinates HPC services setup and commissioning between funding agencies, research consortia, and computing centers. She jointly works with the HPC platform providers to design the new TGCC supercomputers.

Patrick Rinke

Prof. Patrick Rinke

  • Principal Investigator

Aalto University School of Science

Rinke is a leading expert in computational materials science and theoretical spectroscopy. He leads the Computational Electronic Structure Theory (CEST) group. CEST develops quantum mechanical methods, such as density-functional theory (DFT), Green’s function techniques and machine learning for computational materials science and materials discovery. The CEST group has devised the first GW Green’s function implementation for core level spectroscopy in the FHI-aims code, developed a new advanced DFT method for moderately correlated systems and is now combining the GW Green’s function approach with the configuration interaction (CI) method to treat strongly correlated materials. The CEST group is also pioneering deep learning approaches for spectroscopy. Rinke is a member of the Psi-k scientific advisory committee and a board member of the Materials Platform at Aalto University and the Finnish Physical Society.

Aalto University

Adam S. Foster

Prof. Adam S. Foster

  • Deputy Principal Investigator

Aalto University School of Science

Professor Adam Foster leads the Surfaces and Interfaces at the Nanoscale group (SIN). The group itself provides comprehensive experience in applying first principles methods for studying nanoscale systems, including both quantum chemical and density-functional based approaches, and static and dynamical treatments of atoms and electrons. He has pioneered research into simulating AFM in general, and the SIN group has recently been very active in studying molecules on surfaces with AFM. The group has been at the forefront of research into simulating AFM in liquids, and solid-liquid interfaces in general. They have also applied machine learning (ML) approaches for the optimization of atomistic interactions and nanoscale structures. Foster coordinated the Aalto Institute of Science thematic network on ML in materials science and is vice-director of the CECAM node in Finland.

Dr. Andris Gulans

  • Principal Investigator

University of Latvia

Andris Gulans has recently joined the Department of Physics at the University of Latvia as a visiting docent and leading researcher. He is experienced in high-performance code development and is one of the main developers of the fullpotential all-electron code exciting. He received his PhD from Aalto University in 2012. From 2012 to 2019, 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.