Excitation Energies from Time-Dependent Density-Functional Theory Beyond the Adiabatic Approximation
Abstract
The nonadiabatic effects for excitation energies from time-dependent density-functional theory (TDDFT) were analyzed. a general analytic expression for nonadiabatic corrections to excitation energies of finite systems was derived and singlet s→s and s→p excitations of closed-shell atoms were calculated. It is observed that as the Vignale, Ullrich and Conti (VUC) functional is based on frequency-dependent xc kernel of homogeneous electron gas so it produces excitation energies with small but finite imaginary parts. the results show that the VUC approach determines excitation energies for atomic and molecular systems as well as for plasmon-like excitations in solids.
Recommended Citation
C. A. Ullrich and K. Burke, "Excitation Energies from Time-Dependent Density-Functional Theory Beyond the Adiabatic Approximation," Journal of Chemical Physics, vol. 121, no. 1, pp. 28 - 35, American Institute of Physics, Jul 2004.
The definitive version is available at https://doi.org/10.1063/1.1756865
Department(s)
Physics
Publication Status
Available Access
International Standard Serial Number (ISSN)
0021-9606
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2024 American Institute of Physics, All rights reserved.
Publication Date
01 Jul 2004
