Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study
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-...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden
2014
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| Online Access: | http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-151703 http://nbn-resolving.de/urn:nbn:de:bsz:14-qucosa-151703 http://www.qucosa.de/fileadmin/data/qucosa/documents/15170/PhysRevA.90.012525.pdf |
| Summary: | 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. |
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