Computational Materials Sciences (CMS) - Awards List

MICCoM - Argonne National Laboratory (PI Giulia Galli)

  • Title: Midwest Integrated Center for Computational Materials (MICCoM)
  • Award Period: 9/1/2015 - 7/31/2026
  • Website: https://miccom-center.org
  • Mission: 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)

  • Title: Comscope: Center for Computational Materials Science and Design
  • Award Period: 9/1/2015 - 9/30/2025
  • Website: www.bnl.gov/comscope
  • Mission: Deliver 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)

  • Title: Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM)
  • Award Period: 9/1/2016 - 8/31/2024
  • Website: c2sepem.lbl.gov
  • Mission: C2SEPEM develops and implements new theories, methods, algorithms, and community codes to explain and predict excited-state phenomena in materials. Research focuses on first-principles many-body perturbation theory and advanced algorithms, as well as their experimental validation. These phenomena are particularly important in processes of energy conversion, transport, and storage.

NPNEQ - Lawrence Livermore National Laboratory (PI Tadashi Ogitsu)

  • 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: Develop 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)

  • Title: Center for Predictive Simulation of Functional Materials
  • Award Period: 9/1/2016 - 8/31/2024
  • Website: cpsfm.ornl.gov
  • Mission: 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 transition metal oxides, perovskites, and layered structures.

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

  • 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)

  • 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)

  • 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)

  • 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.