The trust-region self-consistent field method in Kohn-Sham density-functional theory

Journal of Chemical Physics

Volumn 123, Issue 7, 2005, Pages

  Thøgersen, Lea ^a   Olsen, Jeppe ^a   Köhn, Andreas ^a   Jørgensen, Poul ^a   Sałek, Paweł ^b   Helgaker, Trygve ^c  

^a AARHUS UNIVERSITY   (Denmark)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; CONVERGENCE OF NUMERICAL METHODS; FUNCTIONAL ASSESSMENT; ITERATIVE METHODS; OPTIMIZATION;

HARTREE-FOCK ENERGY; ITERATIVE SUBSPACE; KOHN-SHAM ENERGY; MONOTONIC CONVERGENCE; TRUST-REGION SELF-CONSISTENT FIELD (TRSCF;

PROBABILITY DENSITY FUNCTION;

CADMIUM; ZINC;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; METHODOLOGY; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; CADMIUM; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, STATISTICAL; MODELS, THEORETICAL; RESEARCH DESIGN; SOFTWARE; THERMODYNAMICS; ZINC;

EID: 34547554967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1989311     Document Type: Article

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