Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization

Journal of Chemical Physics

Volumn 130, Issue 23, 2009, Pages

  Li, Xiaosong ^a   Moss, Christopher L ^a   Liang, Wenkel ^a   Feng, Yong ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; CDSE QUANTUM DOTS; DENSITY MATRIX; DIAGONALIZATION; ELECTRON MASS; ELECTRONIC WAVE FUNCTIONS; EXCELLENT PERFORMANCE; FASTER CONVERGENCE; FIRST ORDER; FIRST-PRINCIPLE; FUNCTION OPTIMIZATION; HELICAL CHAINS; LINEAR SCALING; QUANTUM PARTICLES; SCF CONVERGENCE; SELF-CONSISTENT FIELD; SYSTEM SIZE; TEST MOLECULES;

CADMIUM COMPOUNDS; DIAMONDS; DYNAMICS; MOLECULAR DYNAMICS; OPTIMIZATION; SEMICONDUCTOR QUANTUM DOTS; WAVE FUNCTIONS;

SIPHONS;

ALANINE; CADMIUM DERIVATIVE; CADMIUM SELENIDE; QUANTUM DOT; SELENIUM DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY;

ALANINE; CADMIUM COMPOUNDS; COMPUTER SIMULATION; ELECTRONS; MODELS, CHEMICAL; QUANTUM DOTS; QUANTUM THEORY; SELENIUM COMPOUNDS;

EID: 67649126456     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3155082     Document Type: Article

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