A divide and conquer real space finite-element Hartree-Fock method

Journal of Chemical Physics

Volumn 132, Issue 3, 2010, Pages

  Alizadegan, R ^a   Hsia, K J ^a   Martinez, T J ^b  

^a University of Illinois at Urbana Champaign   (United States)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO ANALYSIS; ACCELERATION TECHNIQUE; BASIS SETS; CONTINUOUS FUNCTIONS; DEGREES OF FREEDOM; DIVIDE AND CONQUER; ELECTRONIC STRUCTURE CALCULATIONS; ELECTRONIC STRUCTURE THEORY; FINITE-ELEMENT; GAUSSIANS; HARTREE-FOCK; HARTREE-FOCK CALCULATIONS; HARTREE-FOCK METHODS; HERMITIAN MATRICES; ILL-CONDITIONING; LARGE SYSTEM; LINEAR DEPENDENCE; NUMBER OF DEGREES OF FREEDOM; PARALLELIZATIONS; POLYNOMIAL ORDER; REAL-SPACE; SHAPE FUNCTIONS; SPATIAL RESOLUTION; THREE DIMENSIONS; VARIATIONAL PRINCIPLES;

CONVERGENCE OF NUMERICAL METHODS; ELECTRONIC STRUCTURE; FUNCTION EVALUATION; MECHANICS; MOLECULAR PHYSICS; QUANTUM CHEMISTRY; VARIATIONAL TECHNIQUES;

FINITE ELEMENT METHOD;

EID: 78651437734     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3290949     Document Type: Article

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