Higher-order adaptive finite-element methods for orbital-free density functional theory

Journal of Computational Physics

Volumn 231, Issue 20, 2012, Pages 6596-6621

  Motamarri, Phani ^a   Iyer, Mrinal ^a   Knap, Jaroslaw ^b   Gavini, Vikram ^a  

^a Department of Ecology and Evolutionary Biology   (United States)

^b U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

Computational efficiency; Convergence; Density functional theory; Finite elements; Real space; Spectral elements

Indexed keywords

BENCHMARKING; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FINITE ELEMENT METHOD;

BENCHMARK PROBLEMS; CONVERGENCE; DENSITY-FUNCTIONAL-THEORY; FINITE ELEMENT; FINITE-ELEMENT DISCRETIZATION; HIGH-ORDER FINITE ELEMENTS; ORBITAL-FREE DENSITY FUNCTIONAL THEORY; REAL-SPACE; SOLUTION PROCEDURE; SPECTRAL ELEMENT;

COMPUTATIONAL EFFICIENCY;

EID: 84864559870     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2012.04.036     Document Type: Article

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