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  4. Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond
 
research article

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Tavernelli, Ivano  
•
Curchod, Basile F. E.  
•
Laktionov, Andrey  
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2010
Journal of Chemical Physics

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tapavicza, and U. Rothlisberger, J. Chem. Phys. 130, 124107 (2009) ]. As demonstrated in a later work [ I. Tavernelli, B. F. E. Curchod, and U. Rothlisberger, J. Chem. Phys. 131, 196101 (2009) ], this approach is rigorous in the case of the calculation of nonadiabatic couplings between the ground state and any excited state. In this work, we extend this formalism to the case of coupling between pairs of singly excited states with the same spin multiplicity. After proving the correctness of our formalism using the electronic oscillator approach by Mukamel and co-workers [ S. Tretiak and S. Mukamel, Chem. Rev. (Washington, D.C.) 102, 3171 (2002) ], we tested the method on a model system, namely, protonated formaldimine, for which we computed S1/S2 nonadiabatic coupling vectors and compared them with results from high level (MR-CISD) electronic structure calculations.

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Type
research article
DOI
10.1063/1.3503765
Web of Science ID

WOS:000284548100004

Author(s)
Tavernelli, Ivano  
Curchod, Basile F. E.  
Laktionov, Andrey  
Röthlisberger, Ursula  
Date Issued

2010

Publisher

American Institute of Physics

Published in
Journal of Chemical Physics
Volume

133

Issue

19

Article Number

194104

Subjects

Molecular-Dynamics Simulations

•

Mr-Ci Level

•

Electronic Excitations

•

Charge-Transfer

•

Analytic Evaluation

•

Response Theory

•

Exchange

•

Water

•

Algorithm

•

Energies

URL

URL

http://jcp.aip.org/resource/1/jcpsa6/v133/i19/p194104_s1
Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
December 6, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/61929
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