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 centers focuses on the development of scalable software, optimizeid for state-of-the-art HPC systems, to help interpret complex expimental data. It uses an experiment-theory approach to develop open-source software that will facilitate fundament advances in materials science.
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.
Centers in Japan:
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.
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.
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.
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 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 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 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.