Non-periodic finite-element formulation of orbital-free density functional theory

Journal of the Mechanics and Physics of Solids

Volumn 55, Issue 4, 2007, Pages 669-696

  Gavini, Vikram ^a   Knap, Jaroslaw ^b   Bhattacharya, Kaushik ^a   Ortiz, Michael ^a  

^a California Institute of Technology   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

convergence; Density functional theory (DFT); Finite elements; Variational calculus

Indexed keywords

APPROXIMATION THEORY; ELECTROSTATICS; FINITE ELEMENT METHOD; NUMERICAL METHODS; STRESSES; VARIATIONAL TECHNIQUES;

FINITE ELEMENT APPROXIMATION; NON PERIODIC SETTING; ORBITAL FREE DENSITY FUNCTIONAL THEORY CALCULATIONS; SEAMLESS MULTI SCALE APPROACH;

DENSITY FUNCTIONAL THEORY;

EID: 34047254716     PISSN: 00225096     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmps.2006.09.011     Document Type: Article

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