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    Rights statement: This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 08/04/2018, available online: http://www.tandfonline.com/10.1080/00268976.2018.1453094

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Molecular excited states from the SCAN functional

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Molecular excited states from the SCAN functional. / Tozer, David J.; Peach, Michael Joseph George.

In: Molecular Physics, Vol. 116, No. 11, 04.2018, p. 1504-1511.

Research output: Contribution to journalJournal article

Harvard

Tozer, DJ & Peach, MJG 2018, 'Molecular excited states from the SCAN functional', Molecular Physics, vol. 116, no. 11, pp. 1504-1511. https://doi.org/10.1080/00268976.2018.1453094

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Tozer, David J. ; Peach, Michael Joseph George. / Molecular excited states from the SCAN functional. In: Molecular Physics. 2018 ; Vol. 116, No. 11. pp. 1504-1511.

Bibtex

@article{b5ecbaff941349faa42c55ae3abc5f1e,
title = "Molecular excited states from the SCAN functional",
abstract = "The performance of the strongly constrained and appropriately normed (SCAN) [Phys. Rev. Lett.115, 036402 (2015)] meta-generalised gradient approximation exchange–correlation functional isinvestigated for the calculation of time-dependent density-functional theory (TDDFT) molecularexcitation energies of local, charge-transfer, and Rydberg character, together with the excited 3Σ+u 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. Forlocal excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginarytriplet 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 futurefunctional development.",
keywords = "Density-functional theory, exchange–correlation functionals, time-dependent DFT, excited states, triplet instabilities",
author = "Tozer, {David J.} and Peach, {Michael Joseph George}",
note = "This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 08/04/2018, available online: http://www.tandfonline.com/10.1080/00268976.2018.1453094",
year = "2018",
month = apr,
doi = "10.1080/00268976.2018.1453094",
language = "English",
volume = "116",
pages = "1504--1511",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "11",

}

RIS

TY - JOUR

T1 - Molecular excited states from the SCAN functional

AU - Tozer, David J.

AU - Peach, Michael Joseph George

N1 - This is an Accepted Manuscript of an article published by Taylor & Francis in Molecular Physics on 08/04/2018, available online: http://www.tandfonline.com/10.1080/00268976.2018.1453094

PY - 2018/4

Y1 - 2018/4

N2 - The performance of the strongly constrained and appropriately normed (SCAN) [Phys. Rev. Lett.115, 036402 (2015)] meta-generalised gradient approximation exchange–correlation functional isinvestigated for the calculation of time-dependent density-functional theory (TDDFT) molecularexcitation energies of local, charge-transfer, and Rydberg character, together with the excited 3Σ+u 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. Forlocal excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginarytriplet 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 futurefunctional development.

AB - The performance of the strongly constrained and appropriately normed (SCAN) [Phys. Rev. Lett.115, 036402 (2015)] meta-generalised gradient approximation exchange–correlation functional isinvestigated for the calculation of time-dependent density-functional theory (TDDFT) molecularexcitation energies of local, charge-transfer, and Rydberg character, together with the excited 3Σ+u 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. Forlocal excitations, SCAN can exhibit significant triplet instability problems, resulting in imaginarytriplet 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 futurefunctional development.

KW - Density-functional theory

KW - exchange–correlation functionals

KW - time-dependent DFT

KW - excited states

KW - triplet instabilities

U2 - 10.1080/00268976.2018.1453094

DO - 10.1080/00268976.2018.1453094

M3 - Journal article

VL - 116

SP - 1504

EP - 1511

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 11

ER -