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physics.comp-ph2013
Gradient type optimization methods for electronic structure calculations
Xin Zhang, Jinwei Zhu, Zaiwen Wen +1
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used app…
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…