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physics.chem-ph2025
Mixed Planewave and Localized Orbital Basis for Sparse-Stochastic Hybrid TDDFT
Kyle Chen, Barry Y. Li, Tucker Allen +1
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence m…
physics.chem-ph2025
Parameterized Attenuated Exchange for Generalized TDHF@ Applications
Barry Y. Li, Tim Duong, Tucker Allen +3
Building upon our previously developed time-dependent Hartree-Fock (TDHF)@ method, based on many-body perturbation theory and specifically the Bethe-Salpeter Equation (BSE), w…
cond-mat.mtrl-sci2025
Efficient plane-wave approach to generalized Kohn-Sham density-functional theory of solids with mixed deterministic/stochastic exchange
Tucker Allen, Barry Y. Li, Tim Duong +2
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functio…