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20092019
most citedAdaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

199 citations · 479 across the 9 of their papers we have counts for

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physics.comp-ph2016★ 1 cited

PEXSI-: A Green's function embedding method for Kohn-Sham density functional theory

Xiantao Li, Lin Lin, Jianfeng Lu

In this paper, we propose a new Green's function embedding method called PEXSI- for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework,…