Numerical integration of exchange-correlation energies and potentials using transformed sparse grids

Journal of Chemical Physics

Volumn 128, Issue 22, 2008, Pages

  Rodríguez, Juan I ^a   Thompson, David C ^a,c   Ayers, Paul W ^a   Köster, Andreas M ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

^c BOEHRINGER INGELHEIM PHARMACEUTICALS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; GROUND STATE; INTEGRAL EQUATIONS; INTEGRATION; MOLECULES; TENSORS;

COMPUTATIONAL ALGORITHM; EXCHANGE CORRELATION ENERGY; EXCHANGE-CORRELATION POTENTIAL; GROUND-STATE ENERGIES; MOLECULAR GEOMETRIES; NUMERICAL INTEGRATIONS; PROOF OF PRINCIPLES; SPARSE TENSOR PRODUCTS;

DENSITY FUNCTIONAL THEORY;

HYDROGEN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON;

ELECTRONS; HYDROGEN; MODELS, CHEMICAL;

EID: 45149119124     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2931563     Document Type: Article

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