Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. I: Total energy calculation
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Publication:423034
DOI10.1016/j.jcp.2011.11.032zbMath1251.82008arXiv1102.2520OpenAlexW2006572775MaRDI QIDQ423034
Lexing Ying, Jian-feng Lu, Lin Lin, E. Weinan
Publication date: 18 May 2012
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1102.2520
Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) NLS equations (nonlinear Schrödinger equations) (35Q55) Quantum equilibrium statistical mechanics (general) (82B10) Applications to the sciences (65Z05)
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Uses Software
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