An effective method for state population within time-dependent density functional theory.
J Chem Phys
; 139(9): 094108, 2013 Sep 07.
Article
en En
| MEDLINE
| ID: mdl-24028103
ABSTRACT
The determination of state population probability within the framework of time-dependent density functional theory (TDDFT) has remained a widely open question. The aim of this study is to find out whether and how this probability can be extracted from time-dependent density, which has been used as the basic variable within TDDFT. We propose an effective method to calculate state population probabilities, which has been well validated in benchmark case studies on nonresonant (detuned) Rabi oscillations of a Na atom, Na2 dimer, and Na4 cluster irradiated by a monochromatic laser.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2013
Tipo del documento:
Article
País de afiliación:
China