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

• Authors: Basile Curchod , Thomas Penfold , Ursula Rothlisberger , Ivano Tavernelli
• Languages of publication: EN

Abstracts

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.

Keywords

EN

nonadiabatic dynamics; time-dependent density functional theory; excited state; ab initio molecular dynamics

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2013
• Volume: 11
• Issue: 9
• Pages: 1059-1065

Dates

published

1 - 9 - 2013

online

24 - 11 - 2013

Contributors

author

Basile Curchod

• Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland

author

Thomas Penfold

author

Ursula Rothlisberger

• Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland

author

Ivano Tavernelli

• Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, CH-1015, Lausanne, Switzerland

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Identifiers

DOI

10.2478/s11534-013-0321-2