81 citations · 123 across the 5 of their papers we have counts for
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GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
Xuecheng Shao, Wenhui Mi, Michele Pavanello
The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizsäcker functional…
eQE 2.0: Subsystem DFT Beyond GGA Functionals
Wenhui Mi, Xuecheng Shao, Alessandro Genova +2
By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients…
Nonlocal Subsystem Density Functional Theory
Wenhui Mi, Michele Pavanello
By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecule…
Capturing Multireference Excited States by Constrained DFT
Nell Karpinski, Pablo Ramos, Michele Pavanello
The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground s…
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
Sudheer Kumar P., Michele Pavanello
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) fe…