Computational Materials Sciences (CMS) - Awards List

  • MICCoM - Argonne National Laboratory (PI Giulia Galli)
    • Title: Midwest Integrated Center for Computational Materials (MICCoM)
    • Award Period: 09/1/2015 – 8/31/2023
    • Website: https://miccom-center.uchicago.edu/
    • Mission: MICCoM develops and disseminates interoperable computational tools – open-source software, data, simulation methods, and validation procedures – that enable the community to simulate and predict properties of functional materials for energy conversion, and solid-state materials for quantum information science.
  • COMSCOPE - Brookhaven National Laboratory (PI Gabriel Kotliar)
    • Title: Comscope: Center for Computational Materials Science and Design
    • Award Period: 09/1/2015 – 8/31/2023
    • Website: https://www.bnl.gov/comscope/
    • Mission: COMSCOPE develops and designs next-generation methods and community software to accurately describe electronic correlations in oxides and complex materials, including Hund metals, transition metal oxides, lanthanides and some actinides. This provides the foundation for revolutionary technologies ranging from energy transmission systems to superior thermoelectric devices.
  • C2SEPEM - Lawrence Berkeley National Laboratory (PI Steven Louie)
    • Title: Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM)
    • Award Period: 09/1/2016 – 8/31/2024
    • Website: https://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: 09/1/2019 – 8/31/2023
    • Website: https://sc-programs.llnl.gov/basic-energy-science-at-llnl/npneq
    • Mission: NPNEQ develops real-time time-dependent density functional theory software for quantum mechanical time evolution of 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: 09/1/2016 – 8/31/2024
    • Website: https://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: 09/1/2019 – 8/31/2023
    • Website: https://sites.psu.edu/doecomms/
    • Mission: COMMS advances the basic mesoscale science of quantum and functional materials and accelerates their insertion into devices. The developed open-source software simulates mesostructures and their responses to external thermal, chemical, electrical, magnetic, and mechanical stimuli.
  • QMC-HAMM - University of Illinois, Urbana-Champaign (PI David Ceperley)
    • Title: From accurate correlated quantum simulations to mesoscopic scales
    • Award Period: 09/1/2019 – 8/31/2023
    • Website: https://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. The 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: 09/1/2019 – 8/31/2023
    • Website: https://epw-code.org/
    • Mission: EPW’s mission is to enhance the technological impact of computational materials design by enabling exascale calculations of materials properties at finite temperature. Of primarily interest are designer materials for post-Moore electronics, solar photovoltaics, and energy-efficient lighting.
  • MAGICS - University of Southern California, Los Angeles (PI Priya Vashishta)
    • Title: Materials Genome Innovation for Computational Software (MAGICS) Center
    • Award Period: 09/1/2015– 6/30/2023
    • Website: https://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.