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physics.comp-ph2020★ 4 cited
An orthogonalization-free parallelizable framework for all-electron calculations in density functional theory
Bin Gao, Guanghui Hu, Yang Kuang +1
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the m…
physics.comp-ph2014
On the Analysis of the Discretized Kohn-Sham Density Functional Theory
Xin Liu, Zaiwen Wen, Xiao Wang +2
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functional theory (DFT). The equivalence between either a local or global minimizer of th…
physics.comp-ph2013
On the Convergence of the Self-Consistent Field Iteration in Kohn-Sham Density Functional Theory
Xin Liu, Xiao Wang, Zaiwen Wen +1
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, w…