Computational Materials Sciences (CMS) - Awards List

Greater detail on the awards may be found reading the CMS Public Abstracts here

MLAMD - Ames National Laboratory (PI Cai-Zhuang Wang)

  • Partners: Los Alamos National Laboratory (LANL)
  • Title: Accelerating the discovery and design of advanced functional materials using AI/ML and exascale computing
  • Award Period: 9/1/2024 - 8/31/2026
  • Website: https://www.ameslab.gov/machine-learning-accelerated-materials-discovery-center
  • Mission:  The center MLAMD develops open-source materials simulation codes and workflows that are Machine Learning (ML) integrated and mid to exascale computing capable to enable efficient prediction of new materials and related synthesis pathways and substantially Accelerate the pace of Materials Discovery (AMD). The research focuses on discovery of novel magnetic and superconducting materials for energy applications.

MICCoM - Argonne National Laboratory (PI Giulia Galli)

  • Partners: University of California – Davis, University of Chicago, University of Modena and Reggio Emilia (Italy), University of Notre Dame
  • Title: Midwest Integrated Center for Computational Materials (MICCoM)
  • Award Period: 9/1/2015 - 7/31/2026
  • Website: https://miccom-center.org
  • Mission: The center MICCoM develops and disseminates interoperable computational tools - open source software, data, simulation templates, and validation procedures - that enable simulations and predictions of properties of materials for low-power electronics and for quantum technologies.

COMSCOPE - Brookhaven National Laboratory (PI Gabriel Kotliar)

  • Partners: Ames National Laboratory, Los Alamos National Laboratory, Rutgers University, University of Virginia
  • Title: Comscope: Center for Computational Materials Science and Design
  • Award Period: 9/1/2015 - 9/30/2025
  • Website: www.bnl.gov/comscope
  • Mission: The center COMSCOPE delivers COMSUITE, a fully open source, publicly licensed, functional and complete package that combines Dynamical Mean Field Theory (DMFT) and related extensions and quantum embedding methods with electronic structure methods. Broadly disseminate the center results, methodology, and software to the community.

C2SEPEM - Lawrence Berkeley National Laboratory (PI Steven Louie)

  • Partners: Stanford University, University of Southern California, University of Texas at Austin, Yale University
  • Title: Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM)
  • Award Period: 9/1/2016 - 8/31/2026
  • Website: c2sepem.lbl.gov
  • Mission: The center C2SEPEM develops new theories, methods, algorithms, and community codes to explain and predict excited-state phenomena in materials. The research focuses on first-principles quantum many-body perturbation theory and advanced algorithms for equilibrium and non-equilibrium processes, as well as their experimental validation, to enable understanding of a range of phenomena for optoelectronic and energy applications.

NPNEQ - Lawrence Livermore National Laboratory (PI Tadashi Ogitsu)

  • Partners: Lawrence Berkeley National Laboratory, SLAC National Laboratory, University of Wisconsin - Madison
  • Title: Center for Non-Perturbative Studies of Functional Materials under Non-Equilibrium Conditions (NPNEQ)
  • Award Period: 9/1/2019 - 7/31/2026
  • Website: sc-programs.llnl.gov/basic-energy-science-at-llnl/npneq
  • Mission: The center NPNEQ develops open-source software suites, including real-time time-dependent density functional theory, for quantum mechanical time evolution of spins, electrons, and ions relevant to a wide range of applications, including switching, memory, and optoelectronic devices, as well as new materials processing methods. The community software supports ab initio, non-perturbative studies far from equilibrium.

CPSFM - Oak Ridge National Laboratory (PI Paul Kent)

  • Partners: Argonne National Laboratory, Brown University, North Carolina State University, Sandia National Laboratories
  • Title: Center for Predictive Simulation of Functional Materials
  • Award Period: 9/1/2016 - 8/31/2026
  • Website: cpsfm.ornl.gov
  • Mission: The center CPSFM develops, applies, validates, and disseminates highly accurate and external parameter-free methods, open-source codes, and scientific data to predict and explain the properties of functional materials for energy applications. The focus is on materials and properties where high accuracy approaches are required, including for quantum and 2D materials.

HeteroFAM – Pacific Northwest National Laboratory (PI Eric Bylaska)

  • Partners: University of Washington
  • Title: Navigating the Design Space of Heterostructures - Heterostructures, Functionality, Advanced Modeling
  • Award Period: 9/1/2024 - 8/31/2026
  • Website:https://www.pnnl.gov/materials-sciences
  • Mission: The center HeteroFAM (Heterostructures, Functionality, Advanced Modeling) revolutionizes materials science by advancing the computational modeling and design of two-dimensional (2D) materials and transition metal oxides. Leveraging exascale computing, machine learning, and advanced electronic structure methods, the project explores and optimizes the properties of complex heterostructures. It focuses on developing tools to enable the rapid discovery of novel materials with enhanced functionalities, with the goal to foster innovation in next-generation technologies.

COMMS - Pennsylvania State University (PI Long-Qing Chen)

  • Partners: Institute for Problems of Materials Science of NAS (Ukraine), University of Wisconsin - Madison
  • Title: Computational Mesoscale Science and Open Software for Quantum Materials
  • Award Period: 9/1/2019 - 7/31/2026
  • Website: sites.psu.edu/doecomms
  • Mission: COMMS advances the basic mesoscale science of quantum and functional materials and develops open-source software for simulating the formation and responses of mesostructures in these materials to external stimuli towards accelerating their insertion into devices.

QMC-HAMM - University of Illinois, Urbana-Champaign (PI Lucas Wagner)

  • Partners: none
  • Title: High accuracy multiscale models using quantum Monte Carlo
  • Award Period: 9/1/2019 - 7/31/2026
  • Website: qmc-hamm.github.io
  • Mission: QMC-HAMM uses Quantum Monte Carlo (QMC) techniques to accurately compute the properties of materials. Multiscale models are derived for emergent low-energy mesoscopic behavior based on these calculations. Open-source software links the microscopic to the mesoscopic by using well-defined data interfaces.

EPW - University of Texas, Austin (PI Feliciano Giustino)

  • Partners: Binghamton University – SUNY, University of Michigan
  • Title: Toward Exascale Computing of Electron-Phonon Couplings for Finite-Temperature Materials Design
  • Award Period: 9/1/2019 - 7/31/2026
  • Website: epw-code.org
  • Mission: Our mission is to enable accurate, fast, scalable, and reproducible atomic-scale calculations of electronic and optical properties at finite temperature for the design of advanced functional materials. Target applications include wide-gap semiconductors, topological semimetals, 2D materials for beyond-Moore microelectronics, and perovskites for solar photovoltaics and energy-efficient lighting.

Closed Award:

MAGICS - University of Southern California, Los Angeles (PI Priya Vashishta)

  • Partners: California Institute of Technology, Lawrence Berkeley National Laboratory, Oak Ridge National Laboratory, Rice University, SLAC National Laboratory
  • Title: Materials Genome Innovation for Computational Software (MAGICS) Center
  • Award Period: 9/1/2015- 6/30/2023
  • Website: magics.usc.edu
  • Mission: MAGICS is about the materials genome involving simulation and machine learning software for functional materials. The goal is to provide the materials science community with software and data tools that enhance understanding and guide synthesis, characterization, and improve capabilities in the predictive design of functional materials. MAGICS has tight integration of computational software with validation using ultrafast x-ray free electron laser (XFEL) and ultrafast electron diffraction (UED) experiments at SLAC.