Professor David Tozer d.j.tozer@durham.ac.uk
Professor
Molecular excited states from the SCAN functional
Tozer, David J.; Peach, Michael J.G.
Authors
Michael J.G. Peach
Abstract
The performance of the strongly constrained and appropriately normed (SCAN) meta-generalised gradient approximation exchange–correlation functional is investigated for the calculation of time-dependent density-functional theory molecular excitation energies of local, charge-transfer and Rydberg character, together with the excited potential energy curve in H2. The SCAN results frequently resemble those obtained using a global hybrid functional, with either a standard or increased fraction of exact orbital exchange. For local excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginary triplet excitation energies for a number of cases. The Tamm–Dancoff approximation offers a simple approach to improve the situation, but the excitation energies are still significantly underestimated. Understanding the origin of these (near)-triplet instabilities may provide useful insight into future functional development.
Citation
Tozer, D. J., & Peach, M. J. (2018). Molecular excited states from the SCAN functional. Molecular Physics, 116(11), 1504-1511. https://doi.org/10.1080/00268976.2018.1453094
Journal Article Type | Article |
---|---|
Acceptance Date | Mar 2, 2018 |
Online Publication Date | Apr 8, 2018 |
Publication Date | Apr 8, 2018 |
Deposit Date | Apr 16, 2018 |
Publicly Available Date | Apr 8, 2019 |
Journal | Molecular Physics |
Print ISSN | 0026-8976 |
Electronic ISSN | 1362-3028 |
Publisher | Taylor and Francis Group |
Peer Reviewed | Peer Reviewed |
Volume | 116 |
Issue | 11 |
Pages | 1504-1511 |
DOI | https://doi.org/10.1080/00268976.2018.1453094 |
Files
Accepted Journal Article
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Copyright Statement
This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 08 Apr 2018, available online: http://www.tandfonline.com/10.1080/00268976.2018.1453094.
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