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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:28260 |
| Date | January 2014 |
| Creators | Fischer, Michael, Handt, Jan, Schmidt, Rüdiger |
| Contributors | Technische Universität Dresden |
| Publisher | The American Physical Society |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Source | PHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012526, ISSN: 1094-1622 |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 10.1103/PhysRevA.90.012526 |
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