2 citations · 2 across the 6 of their papers we have counts for
7 papers
Enabling large language model agents for high-fidelity many-body perturbation theory calculations
Benran Zhang, Byeongchan Lee, Zien Zhu +6
Many-body perturbation theory (MBPT) methods, including the GW approximation, the GW plus Bethe-Salpeter equation (GW-BSE) method, and GW perturbation theory (GWPT), among others,…
Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics across momentum space
Zhenfa Zheng, Benran Zhang, Jiawei Ruan +10
The dynamics of optical excitations in materials generally involves intertwined electron-hole (e-h) and electron-phonon (e-ph) interactions out of equilibrium. However, a full theo…
Many-Body Correlation Effects in Fröhlich Electron-Phonon Coupling
Zien Zhu, Chih-En Hsu, Benran Zhang +5
In compound semiconductors and insulators, the polar electron-phonon coupling diverges at long range, known as the Fröhlich interaction. Modern first-principles electron-phonon cal…
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…