74 citations · 120 across the 9 of their papers we have counts for
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physics.chem-ph2021★ 6 cited
Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
Qimen Xu, Xin Jing, Boqin Zhang +2
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute…
physics.chem-ph2021★ 12 cited
Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu +3
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). W…