Project Grant DESC0025642

This $165,123 project grant from the National Science Foundation's Mathematical and Physical Sciences program will support the development of new computational methods and software tools for predicting polymorphic crystal structures of organic molecules and elucidating phase transition mechanisms. Mark Tuckerman of New York University and Jerome Delhommelle of the University of North Dakota will create a topological theory for crystal structure generation based solely on molecular order...

Through a Project Grant award of $488,035 from the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) program, Purdue University is investigating ultrafast electronic and structural dynamics in metal chalcogenide nanoclusters and their assembled superatomic materials. The principal investigator, Hanzhe Liu, is using ultrashort extreme ultraviolet light pulses to observe real-time electronic and atomic motions within these superatomic solids. This technique...

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 program (CFDA 47.049) provides $298,474 to the University of California, Santa Barbara (UCSB) to develop a software infrastructure for multi-scale simulations of materials. The key deliverables include: (1) Enumeration tools to generate a database of crystallographic and non-crystallographic models for training machine-learned interatomic potentials...

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...

This $220,991 Project Grant, awarded by the National Science Foundation's (NSF) Mathematical and Physical Sciences (CFDA 47.049) 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. The research team at the University of California, Irvine will develop innovative approximations to the exact functional using advanced machine learning...

This Project Grant award of $280,000 from the National Science Foundation's (NSF) Mathematical and Physical Sciences Program (CFDA 47.049) supports computational and theoretical research at New York University (NYU) aimed at quantifying the complexity of materials landscapes. The key objectives are to (i) elucidate the relationship between structural regularities in materials and the number of available states, and (ii) quantify the richness of compositional and structural diversity achievable...

This Project Grant award from the National Science Foundation (NSF) Directorate for Mathematical and Physical Sciences (CFDA 47.049) aims to develop a computational framework using advanced machine learning techniques to model atomic vibrations and their effects on material properties. The $249,726 award to Portland State University supports research to: 1) create universal machine learning force fields using graph neural networks for phonon modeling, 2) expand a phonon database through active...

This Project Grant award from the National Science Foundation's (NSF) Mathematical and Physical Sciences program (CFDA 47.049) supports fundamental research to develop a deeper understanding of dislocation nucleation and propagation mechanisms in nanostructured metallic alloys. The goal is to enable the engineering of materials with near-ideal strength by synergistically stabilizing grain boundaries and inhibiting dislocation motion. The $355,939 award to The Johns Hopkins University will...

This Project Grant award from the National Science Foundation's Mathematical and Physical Sciences program (CFDA 47.049) supports research to develop a new class of ultralight, manufacturable materials with optimized mechanical and transport properties. The $362,000 award to the University of North Carolina at Chapel Hill aims to: Characterize the benefits of exploiting local uniformity and hyperuniformity in material design; Measure mechanical and transport properties to understand the...