Computational Materials Science Centers and Projects around the World

Eight 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.

In Asia, a new center in Japan:

  • CMI2, led by Kiyoyuki Terakura
  • The Center for Materials research by Information Integration of NIMS (CMI2) aims at constructing open-innovation hub, where more extensive business firms can participate in the new scientific activities. Specific challenges are focused into development of new materials for batteries, magnets, and thermal control materials, and the achievements will be worked toward practical use in the society.

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.

  • IMDC in Australia, led by Sean Smith
  • The Integrated Materials Design Centre (IMDC) drives high performance computational materials modelling in an integrated discovery and design process, working hand-in-glove with major areas of strength in materials synthesis, characterization and testing

  • CCMS in India, led by Balasubramanian Sundaram
  • The Centre for Computational Materials Science (CCMS) was established in April 2006. It is supported by the Department of Science and Technology, through its Nano Science and Technology Initiative.

  • 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.

  • CD-FMat in Japan, led by Yoshihiro Asai
  • The Research Center for Computational Design of Advanced Functional Materials (CD-FMat) at the National Institute of Advanced Industrial Science and Technology (AIST) has been created in 2015 to develop new computational methods to elucidate the often conflicting properties of functional materials and devices, and work to make these computational methods more large-scale and coarse-grained.

  • 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.

  • 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.