3 papers
cond-mat.mtrl-sci2025
Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
Benran Zhang, Daniel Weinberg, Chih-En Hsu +9
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum…
cond-mat.mtrl-sci2024
Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance
Daniel Weinberg, Olivia A. Hull, Jacob M. Clary +3
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately descri…
cond-mat.mtrl-sci2024
BEAST DB: Grand-Canonical Database of Electrocatalyst Properties
Cooper Tezak, Jacob Clary, Sophie Gerits +12
We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent…