- Titel
- Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:14-qucosa-151703
- Quellenangabe
- PHYSICAL REVIEW A, Bd. 90 (2014), Nr. 1, S. 012525, ISSN: 1094-1622
- Erstveröffentlichung
- 2014
- Abstract (EN)
- 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.
- Andere Ausgabe
- DOI: 10.1103/PhysRevA.90.012525
- Der Beitrag ist zuerst veröffentlicht in der Zeitschrift "Physical review A" bei American Physical Society
Link: http://dx.doi.org/10.1103/PhysRevA.90.012525 - Freie Schlagwörter (DE)
- Moleküldynamik, Quanten- und Molekulardynamik, elektronukleare Korrelation, Fallstudie
- Freie Schlagwörter (EN)
- quantum molecular dynamics, hopping, case study, electronnuclear correlation
- Klassifikation (DDC)
- 530
- Klassifikation (RVK)
- UA 1000
- Verlag
- The American Physical Society, College Park, Md. (USA)
- Sonstige beteiligte Institution
- Technische Universität Dresden, Dresden
- URN Qucosa
- urn:nbn:de:bsz:14-qucosa-151703
- Veröffentlichungsdatum Qucosa
- 09.09.2014
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
