On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Saita, Kenichiro ^a   Shalashilin, Dmitrii V ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; EHRENFEST; EHRENFEST METHOD; NON-ADIABATIC DYNAMICS; ON THE FLIES; ON-THE-FLY; STATE DYNAMICS; ULTRA-FAST;

ELECTRONIC STRUCTURE; ETHYLENE; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

EID: 84871187262     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4734313     Document Type: Article

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