Return to search

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

Page generated in 0.0021 seconds