Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
 
research article

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Tavernelli, Ivano  
•
Curchod, Basile F. E.  
•
Rothlisberger, Ursula  
2010
Physical Review A

A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based description of the quantum nature of the nuclear degrees of freedom according to Tully's fewest switches trajectories surface hopping, where both the nonadiabatic coupling elements between the different potential energy surfaces, and the coupling with the external field are given as functionals of the ground-state electron density or, equivalently, of the corresponding Kohn-Sham orbitals. The method is applied to the study of the photodissociation dynamics of some simple molecules in gas phase.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevA.81.052508
Web of Science ID

WOS:000278140000088

Author(s)
Tavernelli, Ivano  
Curchod, Basile F. E.  
Rothlisberger, Ursula  
Date Issued

2010

Published in
Physical Review A
Volume

81

Article Number

052508

Subjects

Nonadiabatic Multielectron Dynamics

•

Space Gaussian Pseudopotentials

•

Tamm-Dancoff Approximation

•

Molecular-Dynamics

•

Excited-States

•

Charge-Transfer

•

Photodissociation Dynamics

•

Electronic Excitations

•

Semiclassical Approach

•

Laser Fields

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
July 12, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/51613
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés