2 papers
physics.chem-ph2025
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculations
Anthony O. Lara, Justin J. Talbot, Zhe Wang +1
Large atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calcul…
physics.chem-ph2024
Real-Time Coupled Cluster Theory with Approximate Triples
Zhe Wang, Håkon Emil Kristiansen, Thomas Bondo Pedersen +1
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementa…