Computational Materials Science Centers and Projects Around the World

Five centers in the US, funded by DOE-BES:

Three centers in Europe funded as centers of excellence:

  • NOMAD, led by Matthias Scheffler

    The Novel Materials Discovery (NOMAD) Laboratory develops a Materials Encyclopedia and Big-Data Analytics and Advanced Graphics Tools for materials science and engineering. Eight complementary computational materials science groups and four high-performance computing centers form the synergetic core of this Center of Excellence.

  • MaX, led by Elisa Molinari

    MaX (Materials design at the Exascale) works at the frontiers of the current and future High Performance Computing (HPC) technologies, to enable the best use and evolution of HPC for materials research and innovation. The Center enables the exascale transition in the materials domain, by developing advanced programming models, novel algorithms, domain-specific libraries, in-memory data management, software/hardware co-design and technology-transfer actions.

  • E-CAM, led by Luke Drury

    A European HPC Center of Excellence that supports Software, Training and Consultancy in Simulation and Modeling

One center in Switzerland:

  • MARVEL, led by Nicola Marzari

    NCCR MARVEL is a new center on Computational Design and Discovery of Novel Materials, whose goal is the accelerated design and discovery of novel materials, via a materials’ informatics platform of database-driven high-throughput quantum simulations.

Centers in Japan:

  • RIKEN Center for Computational Science , led by Seiji Yunoki.

    The Center focuses on the development of state-of-the-art numerical methods to describe strongly correlated systems. It also develops quantum algorithms and quantum-computing simulations using classical supercomputers.

  • Center for Computational Materials Science at the Institute for Solid State Physics (ISSP) in Tokyo, led by Naoki Kawashima

    The center coordinates the use of computational ressources available to the materials-science community in Japan, including the Fugaku and ISSP supercomputers. Additionally, the center offers easy acces to various existing codes in materials science through their website.

  • Advanced Institute for Materials Research (AIMR) at the Tohoku University, led by Shin-ichi Orimo

    The Center facilitates collaboration between the materials science and mathematics research at the institute level. It aims to formulate new scientific principles through materials predictions. Furthermore, it is engaged in the development of devices and systems that make use of these materials.

  • CCMS in Japan, led by Tetsuo Mohri

    The Center for Computational Materials Science (CCMS) at Tohoku University is dedicated to supercomputing system for materials design.

In addition to newly funded centers, major computational materials projects around the world include:

  • The Materials Project, led by Kristin Persson and Gerd Ceder

    The Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.

  • Open Quantum Materials Database, led by Chris Wolverton at Northwestern University
  • Automatic Flow for materials discovery, with Stefano Curtarolo at Duke University
  • The ETSF in France, led by Lucia Reining

    The Theoretical Spectroscopy Group at the Laboratoire des Solides Irradiés develops fundamental condensed matter theory in close contact with experiment and applications. The theoretical framework covers static and time-dependent Density Functional Theory, and Many-Body Perturbation Theory.

  • ICAMS in Germany, led by Ingo Steinbach and Alexander Hartmaier

    The Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) focuses on the development and application of a new generation of simulation tools for multi-scale materials modelling with the aim of reducing development cost and time for new materials.

  • CCS in Spain, led by Vicente Martín Ayuso

    Some of the challenges the Center for Computational Simulation (CCS) is currently working on are fluid dynamics, big data analytics, neuronal lattices simulation, molecular dynamics, energy efficiency models, and quantum information and computing.

  • IKST in Korea, led by Seung Cheol Lee

    The main objective of IKST (Indo-Korean Science & Technology Center) is to strengthen collaboration between Indian and Korean scientists by leveraging complementary strengths and expertise of the two countries in the field of Computational Material Science.

  • CSRC in China, led by Hai-Qing Lin

    The Beijing Computational Science Research Center (CSRC) is conducting computational science research in diverse areas including condensed matter physics, functional and Green energy materials, quantum optics and information, material sciences and mechanics, complex systems in biology and active matters, applied mathematics, and algorithm developments.