81 citations · 124 across the 7 of their papers we have counts for
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cond-mat.mtrl-sci2021
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…
cond-mat.mtrl-sci2021
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…
physics.chem-ph2021
Time-dependent Orbital-free Density Functional Theory: Background and Pauli kernel approximations
Kaili Jiang, Michele Pavanello
Time-dependent orbital-free DFT is an efficient method for calculating the dynamic properties of large scale quantum systems due to the low computational cost compared to standard…