Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection
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...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Published: |
Taylor & Francis
2018
|
| Subjects: | |
| Online Access: | https://eprints.nottingham.ac.uk/50764/ |
| _version_ | 1848798334858297344 |
|---|---|
| author | Rebolini, Elisa Teale, Andrew M. Helgaker, Trygve Savin, Andreas Toulouse, Julien |
| author_facet | Rebolini, Elisa Teale, Andrew M. Helgaker, Trygve Savin, Andreas Toulouse, Julien |
| author_sort | Rebolini, Elisa |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T20:18:08Z |
| format | Article |
| id | nottingham-50764 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T20:18:08Z |
| publishDate | 2018 |
| publisher | Taylor & Francis |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-507642020-05-04T19:40:55Z https://eprints.nottingham.ac.uk/50764/ Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection Rebolini, Elisa Teale, Andrew M. Helgaker, Trygve Savin, Andreas Toulouse, Julien 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. Taylor & Francis 2018-06-15 Article PeerReviewed Rebolini, Elisa, Teale, Andrew M., Helgaker, Trygve, Savin, Andreas and Toulouse, Julien (2018) Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection. Molecular Physics, 116 (11). pp. 1443-1451. ISSN 1362-3028 Density-functional theory range separation adiabatic connection perturbation theory excitation energies https://www.tandfonline.com/doi/full/10.1080/00268976.2017.1422811 doi:10.1080/00268976.2017.1422811 doi:10.1080/00268976.2017.1422811 |
| spellingShingle | Density-functional theory range separation adiabatic connection perturbation theory excitation energies Rebolini, Elisa Teale, Andrew M. Helgaker, Trygve Savin, Andreas Toulouse, Julien Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection |
| title | Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection |
| title_full | Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection |
| title_fullStr | Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection |
| title_full_unstemmed | Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection |
| title_short | Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection |
| title_sort | excitation energies from görling–levy perturbation theory along the range-separated adiabatic connection |
| topic | Density-functional theory range separation adiabatic connection perturbation theory excitation energies |
| url | https://eprints.nottingham.ac.uk/50764/ https://eprints.nottingham.ac.uk/50764/ https://eprints.nottingham.ac.uk/50764/ |