2 citations · 2 across the 3 of their papers we have counts for
6 papers
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…
DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations
Xuecheng Shao, Kaili Jiang, Wenhui Mi +2
In silico materials design is hampered by the computational complexity of Kohn-Sham DFT, which scales cubically with the system size. Owing to the development of new-generation kin…
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…
Ab-initio structure and dynamics of supercritical CO2
Wenhui Mi, Pablo Ramos, Jack Maranhao +1
Green technologies rely on green solvents and fluids. Among them, supercritical CO2 already finds many important applications. The molecular level understanding of the dynamics and…
Constructing optimal local pseudopotentials from first principles
Wenhui Mi, Shoutao Zhang, Yanming Ma +1
Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still main…