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Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection

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

Authors

Elisa Rebolini

Trygve Helgaker

Andreas Savin

Julien Toulouse



Abstract

A Görling–Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the Rayleigh–Schrödinger (RS)-based perturbation theory this GL-based perturbation theory keeps the ground-state density constant at each order and thus gives the correct ionisation energy at each order. Excitation energies up to first order in the perturbation have been calculated numerically for the helium and beryllium atoms and the hydrogen molecule without introducing any density-functional approximations. In comparison with the RS-based perturbation theory, the present GL-based perturbation theory gives much more accurate excitation energies for Rydberg states but similar excitation energies for valence states.

Citation

Rebolini, E., Teale, A. M., Helgaker, T., Savin, A., & Toulouse, J. (2018). Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics, 116(11), https://doi.org/10.1080/00268976.2017.1422811

Journal Article Type Article
Acceptance Date Dec 22, 2017
Online Publication Date Jan 15, 2018
Publication Date Jun 15, 2018
Deposit Date Mar 28, 2018
Publicly Available Date Jan 16, 2019
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor & Francis Open
Peer Reviewed Peer Reviewed
Volume 116
Issue 11
DOI https://doi.org/10.1080/00268976.2017.1422811
Keywords Density-functional theory, range separation, adiabatic connection, perturbation theory, excitation energies
Public URL http://eprints.nottingham.ac.uk/id/eprint/50764
Publisher URL https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1422811
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf
Additional Information This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 15 January 2018, available online: http://www.tandfonline..../00268976.2017.1422811.

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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