A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory

Journal of Chemical Physics

Volumn 125, Issue 7, 2006, Pages

  Smallwood, C Jay ^a   Larsen, Ross E ^a   Glover, William J ^a   Schwartz, Benjamin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON WAVE FUNCTIONS; PHILLIPS-KLEINMAN THEORY; PSEUDOPOTENTIAL THEORY;

COMPUTATION THEORY; CONSTRAINT THEORY; ELECTRONS; HAMILTONIANS; ITERATIVE METHODS;

CHEMICAL ENGINEERING;

SODIUM;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PHYSICAL CHEMISTRY;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; MODELS, CHEMICAL; SODIUM;

EID: 33747611464     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2218834     Document Type: Article

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