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20112026
most cited86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

242 citations · 2.4k across the 82 of their papers we have counts for

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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.…

math.NA2011★ 199 cited

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

Lin Lin, Jianfeng Lu, Lexing Ying +1

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamilton…