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Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Electronic structure Kohn–Sham density functional theory Discontinuous Galerkin Adaptive local basis set Enrichment functions Eigenvalue problem
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2015/7/14
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 Hamiltonian generally result...