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Nonadiabatic quantum molecular dynamics with hopping, II. Role of nuclear quantum effects in atomic collisions

An extension of the nonadiabatic quantum molecular dynamics approach is presented to account for electron-nuclear correlations in the dynamics of atomic many-body systems. The method combines electron dynamics described within time-dependent density-functional or Hartree-Fock theory with trajectory-surface-hopping dynamics for the nuclei, allowing us to take into account explicitly a possible external laser field. As a case study, a model system of H++H collisions is considered where full quantum-mechanical calculations are available for comparison. For this benchmark system the extended surface-hopping scheme exactly reproduces the full quantum results. Future applications are briefly outlined.

Identiferoai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:28260
Date January 2014
CreatorsFischer, Michael, Handt, Jan, Schmidt, Rüdiger
ContributorsTechnische Universität Dresden
PublisherThe American Physical Society
Source SetsHochschulschriftenserver (HSSS) der SLUB Dresden
LanguageEnglish
Detected LanguageEnglish
Typedoc-type:article, info:eu-repo/semantics/article, doc-type:Text
SourcePHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012526, ISSN: 1094-1622
Rightsinfo:eu-repo/semantics/openAccess
Relation10.1103/PhysRevA.90.012526

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