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American Institute of Physics, The Journal of Chemical Physics, 23(142), p. 234101, 2015

DOI: 10.1063/1.4922429

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Excitation energies from frozen-density embedding with accurate embedding potentials

Journal article published in 2015 by Denis G. Artiukhin, Christoph R. Jacob ORCID, Johannes Neugebauer
This paper is available in a repository.
This paper is available in a repository.

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Abstract

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.