Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.
Journal Article (Journal Article)
We present a dynamical second-order kernel for the Bethe-Salpeter equation to calculate electronic excitation energies. The derivation takes explicitly the functional derivative of the exact second-order self energy with respect to the one-particle Green's function. It includes naturally a frequency dependence, going beyond the adiabatic approximation. Perturbative calculations under the Tamm-Dancoff approximation, using the configuration interaction singles (CIS) eigenvectors, reveal an appreciable improvement over CIS, time-dependent Hartree-Fock, and adiabatic time-dependent density functional theory results. The perturbative results also compare well with equation-of-motion coupled-cluster and experimental results.
Full Text
Duke Authors
Cited Authors
- Zhang, D; Steinmann, SN; Yang, W
Published Date
- October 2013
Published In
Volume / Issue
- 139 / 15
Start / End Page
- 154109 -
PubMed ID
- 24160502
Electronic International Standard Serial Number (EISSN)
- 1089-7690
International Standard Serial Number (ISSN)
- 0021-9606
Digital Object Identifier (DOI)
- 10.1063/1.4824907
Language
- eng