Computing electronic structures: A new multiconfiguration approach for excited states

Journal of Computational Physics

Volumn 212, Issue 1, 2006, Pages 73-98

  Cancès, Éric ^a,b   Galicher, Hervé ^a   Lewin, Mathieu ^a,b  

^a UNIVERSITÉ PARIS EST   (France)

^b INRIA ROCQUENCOURT   (France)

Author keywords

Configuration Interaction method; Excited state; Hartree Fock theory; Minimax principle; Mountain pass method; Multiconfiguration method; Quantum chemistry; Time independent Schr dinger equation

Indexed keywords

COMPUTATION THEORY; ELECTRONIC STRUCTURE; HAMILTONIANS; MOLECULES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS;

CONFIGURATION INTERACTION METHOD; EXCITED-STATES; HARTREE-FOCK THEORY; MINIMAX PRINCIPLE; MOUNTAIN PASS; MOUNTAIN PASS METHOD; MULTI-CONFIGURATION METHOD; MULTICONFIGURATION; TIME INDEPENDENTS; TIME-INDEPENDENT SCHRÖDINGE EQUATION;

EXCITED STATES;

EID: 29144516338     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2005.06.015     Document Type: Article

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