A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory

DOI10.4310/CMS.2015.V13.N7.A5zbMath1330.65171arXiv1401.0920MaRDI QIDQ902305

Chao Yang, Jason Kaye, Lin Lin

Publication date: 8 January 2016

Published in: Communications in Mathematical Sciences (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1401.0920

zbMATH Keywords

numerical examplediscontinuous Galerkin methoda posteriori error estimatorlinear eigenvalue problemKohn-Sham density functional theoryadaptive local basis function

Mathematics Subject Classification ID

Estimates of eigenvalues in context of PDEs (35P15) Error bounds for boundary value problems involving PDEs (65N15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations ⋮ Numerical methods for Kohn–Sham density functional theory

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