Project Grant FA23862214011

This $232,250 Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program supports theoretical and computational research and education to enhance the accuracy and efficiency of density functional theory (DFT) simulations for studying the electronic structure of materials at the atomic scale. The key objectives include: Compiling a comprehensive database of solid materials to inform the development of new DFT approximations. Implementing new...

This Project Grant award from the National Science Foundation (NSF) Mathematical and Physical Sciences program (CFDA 47.049) supports research to investigate two novel phenomena involving the interaction between light and matter in oxide semiconductors. The primary focus is on understanding the mechanisms underlying persistent photoconductivity and photochromism in these materials, which could benefit technologies such as rewritable electronics and smart windows. The $165,217 award supports a...

This Project Grant award from the National Science Foundation (CFDA 47.049 - Mathematical and Physical Sciences) provides $529,999 in funding to Purdue University from June 15, 2023 to May 31, 2026. The award supports the development of advanced theories and methods for computer simulation of electronic structure of molecules and materials, with the goal of enabling highly accurate prediction of properties and interpretation of experiments for these systems. The key products and services to be...

The National Science Foundation (NSF), through its Mathematical and Physical Sciences (MPS) program (CFDA 47.049), awarded a $650,000 Project Grant to Yale University to develop new computational methods for simulating light-matter interactions in complex materials. Over a 5-year period from January 1, 2024 to December 31, 2028, the research team led by Dr. Tianyu Zhu will create a reliable and efficient toolbox for modeling spectroscopic properties of solid-state materials. This will involve...

This EAGER award from the National Science Foundation (NSF) Division of Materials Research supports an integrated computational-experimental approach to better understand the local atomic structure of disordered semiconductor materials. The $199,112 project, awarded to the Colorado School of Mines, focuses on the Ge(1-x)Mn(x)Te system as a model to explore how composition and processing conditions impact the local structure and, consequently, the electronic and thermal properties of these...

This Project Grant award from the National Science Foundation's (NSF) Division of Materials Research and Division of Civil, Mechanical and Manufacturing Innovation provides $149,354 to develop open-source software and associated documentation for efficient identification and analysis of atomic structures in atomistic simulations. The 3-year project, titled "GOALI: ELEMENTS: ATOMISTIC TOOL FOR OPEN, MACHINE-LEARNED IDENTIFICATION AND CHARACTERIZATION (ATOMIC)", aims to create four key...

Professor Weitao Yang of Duke University will receive $150,000 from the National Science Foundation Division of Chemistry under the Mathematical and Physical Sciences program (CFDA 47.049) to develop density functional theory methods for accurate prediction of energy, charge distributions, and optical spectroscopy for large complex systems. Yang and his research group will focus on eliminating delocalization error using localized orbital scaling corrections, exploring how excited state...

This $150,000 project grant from the National Science Foundation's Office of Advanced Cyberinfrastructure, under the Computer and Information Science and Engineering program (CFDA 47.070), will support the development of GPU-accelerated first-principles simulation techniques to model exciton dynamics in complex materials systems over three years. Led by the University of Illinois at Urbana-Champaign, the collaborative research effort will implement novel methods for describing quantum-mechanical...

This three-year, $395,000 National Science Foundation Division of Materials Research Project Grant supports theoretical and computational research aimed at rationally designing novel hydrogen-rich superconductors. The principal investigator will use quantum mechanical calculations and first-principles modeling techniques to computationally predict crystal structures of hydrides that could be synthesized under pressure and study their electronic properties and superconducting potential. A focus...

This Project Grant award from the National Science Foundation (NSF) Division of Materials Research, under the Mathematical and Physical Sciences (CFDA 47.049) program, provides $500,000 in funding to the University of California, Berkeley (UC Berkeley) for theoretical and computational research and education in solid state physics and materials science. The key objectives are to use quantum theory, high-performance computing, and new concepts like topology to explain and predict the...