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20082026
most citedAdaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

199 citations · 253 across the 5 of their papers we have counts for

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physics.comp-ph2012★ 8 cited

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory

Lin Lin, Sihong Shao, Weinan E

We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negati…

physics.comp-ph2011★ 15 cited

Optimized local basis set for Kohn-Sham density functional theory

Lin Lin, Jianfeng Lu, Lexing Ying +1

We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems.…