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Excited states from range-separated density-functional perturbation theory

Rebolini, Elisa; Toulouse, Julien; Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas

Authors

Elisa Rebolini

Julien Toulouse

Trygve Helgaker

Andreas Savin



Abstract

We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is defined with two variants of perturbation theory: a straightforward perturbation theory, and an extension of the Görling-Levy one that has the advantage of keeping the ground-state density constant at each order in the perturbation. Only the first, simpler, variant is tested here on the helium and beryllium atoms and on the hydrogen molecule. The first-order correction within this perturbation theory improves significantly the total ground- and excited-state energies of the different systems. However, the excitation energies mostly deteriorate with respect to the zeroth-order ones, which may be explained by the fact that the ionization energy is no longer correct for all interaction strengths. The second (Görling-Levy) variant of the perturbation theory should improve these results but has not been tested yet along the range-separated adiabatic connection.

Journal Article Type Article
Publication Date Jul 18, 2015
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor & Francis Open
Peer Reviewed Peer Reviewed
Volume 113
Issue 13-14
Pages 1740-1749
APA6 Citation Rebolini, E., Toulouse, J., Teale, A. M., Helgaker, T., & Savin, A. (2015). Excited states from range-separated density-functional perturbation theory. Molecular Physics, 113(13-14), 1740-1749. https://doi.org/10.1080/00268976.2015.1011248
DOI https://doi.org/10.1080/00268976.2015.1011248
Publisher URL http://www.tandfonline.com/doi/full/10.1080/00268976.2015.1011248
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0
Additional Information Peer Review Statement: The publishing and review policy for this title is described in its Aims & Scope.; Aim & Scope: http://www.tandfonline....cope&journalCode=tmph20

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0





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