Five centers in the US, funded by DOE-BES:
A new Center for Computational Design of Functional Strongly Correlated Materials and Theoretical Spectroscopy dedicated to develop next-generation methods and software to accurately describe electronic properties in complex strongly correlated materials, as well as a companion database to predict targeted properties with energy-related application to thermoelectric materials.
This Center intends to develop open-source software and carry out experiments in partnership with labs at Stanford University and the University of California, Berkeley. The open-source software, materials simulation and experimental data generated by the center will be distributed to the science community.
This Center develops, applies, validates, and disseminates parameter-free methods, open source codes, and scientific data to predict and explain the properties of functional materials for energy applications.
The objective of this Center is to develop theories, methods, and general software to elucidate and predict excited-state phenomena in energy-related materials.
Three centers in Europe funded as centers of excellence:
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 (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.
A European HPC Center of Excellence that supports Software, Training and Consultancy in Simulation and Modeling
One center in Switzerland:
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.
A new center in Japan:
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 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.
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.
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.
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.
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.
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.
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.
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.
The Center for Computational Materials Science (CCMS) at Tohoku University is dedicated to supercomputing system for materials design.
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.