Excitation energies from frozen-density embedding with accurate embedding potentials
D. G. Artiukhin, C. R. Jacob, and J. Neugebauer – 2015
We present calculations of excitation energies within the time-dependent density functional theory (TDDFT) extension of frozen-density embedding (FDE) using reconstructed accurate embedding potentials. Previous applications of FDE showed significant deviations from supermolecular calculations; our current approach eliminates one potential error source and yields excitation energies of generally much better agreement with Kohn–Sham-TDDFT. Our results demonstrate that the embedding potentials represent the main error source in FDE-TDDFT calculations using standard approximate kinetic-energy functionals for excitations localized within one subsystem.
Title
Excitation energies from frozen-density embedding with accurate embedding potentials
Author
D. G. Artiukhin, C. R. Jacob, and J. Neugebauer
Date
2015
Identifier
DOI: 10.1063/1.4922429
Source(s)
Citation
J. Chem. Phys. 2015, 142, 234101
Type
Text
