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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.

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

Journal Article Type Article
Acceptance Date Jan 19, 2015
Online Publication Date Feb 18, 2015
Publication Date Jul 18, 2015
Deposit Date Dec 16, 2015
Publicly Available Date Dec 16, 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
DOI https://doi.org/10.1080/00268976.2015.1011248
Public URL http://eprints.nottingham.ac.uk/id/eprint/31094
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.com/action/journalInformation?show=aimsScope&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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