Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface

International Journal of Quantum Chemistry

Volumn 110, Issue 13, 2010, Pages 2426-2435

  Zimmermann, Tomáš ^a   Ruppen, Julien ^a   Li, Baiqing ^a,b   Vaníček, Jiří ^a  

^a EPFL   (Switzerland)

^b SHANDONG UNIVERSITY   (China)

Author keywords

Ab initio method; Potential energy surface; Quantum dynamics; Quantum fidelity; Semiclassical

Indexed keywords

AB INITIO; AB INITIO METHOD; AB INITIO POTENTIAL ENERGY SURFACE; DISCRETIZATIONS; FULL CI; MORSE POTENTIALS; PHOTODISSOCIATION DYNAMICS; QUANTUM DYNAMICAL CALCULATIONS; QUANTUM DYNAMICS; QUANTUM FIDELITY; SEMICLASSICAL; SEMICLASSICAL METHODS; STATIC PROPERTIES; VIBRATIONAL DYNAMICS;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; PHOTODISSOCIATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

DYNAMICS;

EID: 77954199881     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22730     Document Type: Conference Paper

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