2 citations · 2 across the 6 of their papers we have counts for
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Flexible Multi-Dimensional FFTs for Plane Wave Density Functional Theory Codes
Doru Thom Popovici, Mauro del Ben, Osni Marques +1
Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine le…
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…
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…
Cost-Effective Methodology for Complex Tuning Searches in HPC: Navigating Interdependencies and Dimensionality
Adrian Perez Dieguez, Min Choi, Mahmut Okyay +3
Tuning searches are pivotal in High-Performance Computing (HPC), addressing complex optimization challenges in computational applications. The complexity arises not only from finel…