A method for solving the molecular Schrödinger equation in Cartesian coordinates via angular momentum projection operators

Computer Physics Communications

Volumn 180, Issue 11, 2009, Pages 2025-2033

  Suarez, J ^a   Farantos, S C ^a,b   Stamatiadis, S ^a,b   Lathouwers, L ^c  

^a INSTITUTE OF ELECTRONIC STRUCTURE AND LASER   (Greece)

^b UNIVERSITY OF CRETE   (Greece)

^c UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

Finite difference methods; Grid computing; Molecular dynamics; Projection operators; Schr dinger equation

Indexed keywords

ANGULAR MOMENTUM; DEGREES OF FREEDOM (MECHANICS); FINITE DIFFERENCE METHOD; HAMILTONIANS; KINETIC ENERGY; KINETICS; MATHEMATICAL OPERATORS; MOLECULAR DYNAMICS; MOLECULES; PROGRAM PROCESSORS;

CURVILINEAR COORDINATE; DINGER EQUATION; HAMILTONIAN OPERATORS; IRREDUCIBLE REPRESENTATIONS; KINETIC-ENERGY OPERATOR; NUMBER OF DEGREES OF FREEDOM; PROJECTION OPERATOR; QUANTUM MOLECULAR DYNAMICS;

GRID COMPUTING;

EID: 70149087091     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2009.06.004     Document Type: Article

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