An h-adaptive finite element solver for the calculations of the electronic structures

In this paper, a framework of using h-adaptive finite element method for the Kohn–Sham equation on the tetrahedron mesh is presented. The Kohn–Sham equation is discretized by the finite element method, and the h-adaptive technique is adopted to optimize the accuracy and the efficiency of the algorit...

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Veröffentlicht in:	Journal of computational physics Jg. 231; H. 14; S. 4967 - 4979
Hauptverfasser:	Bao, Gang, Hu, Guanghui, Liu, Di
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Kidlington Elsevier Inc 20.05.2012 Elsevier
Schlagworte:	Algorithms Blocking Computational efficiency Computational techniques Density functional theory Eigenvalues Exact sciences and technology Finite element method h-Adaptive Kohn–Sham equation Mathematical analysis Mathematical methods in physics Optimization Physics Solvers Finite element method Density functional theory h-Adaptive Kohn–Sham equation Tetrahedron Pseudopotential Digital simulation Conjugate gradient methods Adaptive method Calculation methods Algorithms Multigrid Density functional method Eigenvalue problem Calculation Kohn―Sham equation
ISSN:	0021-9991, 1090-2716
Online-Zugang:	Volltext
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