Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

Journal of Computational Physics

Volumn 253, Issue , 2013, Pages 308-343

  Motamarri, P ^a   Nowak, M R ^b   Leiter, K ^c   Knap, J ^c   Gavini, V ^a  

^a The Department of Civil and Environmental Engineering   (United States)

^b UNIVERSITY OF MICHIGAN   (United States)

^c U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

Computational efficiency; Convergence; Density functional theory; Finite elements; H p refinement; Higher order; Mesh adaption; Real space; Scalability; Spectral elements

Indexed keywords

ACCELERATION; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; FINITE ELEMENT METHOD; MESH GENERATION; SCALABILITY;

CONVERGENCE; DENSITY-FUNCTIONAL-THEORY; FINITE ELEMENT; FINITE-ELEMENT DISCRETIZATION; H-P REFINEMENT; HIGH-ORDER; HIGHER-ORDER; MESH ADAPTION; REAL-SPACE; SPECTRAL ELEMENT;

COMPUTATIONAL EFFICIENCY;

EID: 84881506171     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2013.06.042     Document Type: Article

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