A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states

Journal of Chemical Physics

Volumn 134, Issue 24, 2011, Pages

  Miranda, R P ^a   Fisher, A J ^a   Stella, L ^b   Horsfield, A P ^c  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE APPROACH; APPROXIMATE METHODS; COMPUTATIONAL COSTS; ELECTRONIC WAVE FUNCTIONS; EXCHANGE-CORRELATION FUNCTIONALS; EXCITED ELECTRONIC STATE; FEW-ELECTRON SYSTEMS; INTERACTING ELECTRONS; NUMBER OF DEGREES OF FREEDOM; OPEN-SHELL STATE; PHYSICAL PROCESS; SCHRDINGER EQUATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT; TIME-DEPENDENT HARTREE-FOCK; VARIATIONAL PRINCIPLES; WORKING EQUATIONS;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; MOLECULAR PHYSICS; VARIATIONAL TECHNIQUES;

HARTREE APPROXIMATION;

ALGORITHM; ARTICLE; ELECTRON; QUANTUM THEORY; TIME;

ALGORITHMS; ELECTRONS; QUANTUM THEORY; TIME FACTORS;

EID: 79960183753     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3600397     Document Type: Article

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