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2013 | 11 | 9 | 1059-1065
Tytuł artykułu

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

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Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.
Wydawca

Czasopismo
Rocznik
Tom
11
Numer
9
Strony
1059-1065
Opis fizyczny
Daty
wydano
2013-09-01
online
2013-11-24
Twórcy
  • Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland
  • Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland
  • Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland, ivano.tavernelli@epfl.ch
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11534-013-0321-2
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