Nonadiabatic quantum molecular dynamics with hopping. I. General formalism and case study

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-...

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Bibliographic Details
Main Authors:	Fischer, Michael, Handt, Jan, Schmidt, Rüdiger
Other Authors:	Technische Universität Dresden, Fakultät Mathematik und Naturwissenschaften
Format:	Article
Language:	English
Published:	Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden 2014
Subjects:	Moleküldynamik Quanten- und Molekulardynamik elektronukleare Korrelation Fallstudie quantum molecular dynamics hopping case study electronnuclear correlation ddc:530 rvk:UA 1000
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

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