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cond-mat.mtrl-sci2023★ 5 cited
Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional
Bishal Thapa, Xin Jing, John E. Pask +2
We investigate the source of error in the Thomas-Fermi-von Weizsäcker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numeric…
cond-mat.mtrl-sci2022
Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Shashikant Kumar +1
M-SPARC is a Matlab code for performing ab initio Kohn-Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativis…