The GW/BSE Method in Magnetic Fields

The GW/BSE Method in Magnetic Fields

The GW approximation and the Bethe–Salpeter equation have been implemented into the Turbomole program package for computations of molecular systems in a strong, finite magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. The impl...

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Autores principales: Christof Holzer, Ansgar Pausch, Wim Klopper
Formato: article
Lenguaje:EN
Publicado: Frontiers Media S.A. 2021
Materias:
GW
Bethe-Salpeter
excitation energy
magnetic field
density functional theory
Chemistry
QD1-999
Acceso en línea:https://doaj.org/article/3a1ad2762f124e04bdbb4ae251207067
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spelling oai:doaj.org-article:3a1ad2762f124e04bdbb4ae2512070672021-11-30T21:57:23ZThe GW/BSE Method in Magnetic Fields2296-264610.3389/fchem.2021.746162https://doaj.org/article/3a1ad2762f124e04bdbb4ae2512070672021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.746162/fullhttps://doaj.org/toc/2296-2646The GW approximation and the Bethe–Salpeter equation have been implemented into the Turbomole program package for computations of molecular systems in a strong, finite magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. The implementation has been benchmarked against triplet excitation energies of 36 small to medium-sized molecules against reference values obtained at the approximate coupled-cluster level (CC2 approximation). Finally, a spectacular change of colour from orange to green of the tetracene molecule is induced by applying magnetic fields between 0 and 9,000 T perpendicular to the molecular plane.Christof HolzerAnsgar PauschWim KlopperWim KlopperFrontiers Media S.A.articleGWBethe-Salpeterexcitation energymagnetic fielddensity functional theoryChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution DOAJ
collection DOAJ
language EN
topic GW
Bethe-Salpeter
excitation energy
magnetic field
density functional theory
Chemistry
QD1-999
spellingShingle GW
Bethe-Salpeter
excitation energy
magnetic field
density functional theory
Chemistry
QD1-999
Christof Holzer
Ansgar Pausch
Wim Klopper
Wim Klopper
The GW/BSE Method in Magnetic Fields
description The GW approximation and the Bethe–Salpeter equation have been implemented into the Turbomole program package for computations of molecular systems in a strong, finite magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. The implementation has been benchmarked against triplet excitation energies of 36 small to medium-sized molecules against reference values obtained at the approximate coupled-cluster level (CC2 approximation). Finally, a spectacular change of colour from orange to green of the tetracene molecule is induced by applying magnetic fields between 0 and 9,000 T perpendicular to the molecular plane.
format article
author Christof Holzer
Ansgar Pausch
Wim Klopper
Wim Klopper
author_facet Christof Holzer
Ansgar Pausch
Wim Klopper
Wim Klopper
author_sort Christof Holzer
title The GW/BSE Method in Magnetic Fields
title_short The GW/BSE Method in Magnetic Fields
title_full The GW/BSE Method in Magnetic Fields
title_fullStr The GW/BSE Method in Magnetic Fields
title_full_unstemmed The GW/BSE Method in Magnetic Fields
title_sort gw/bse method in magnetic fields
publisher Frontiers Media S.A.
publishDate 2021
url https://doaj.org/article/3a1ad2762f124e04bdbb4ae251207067
work_keys_str_mv AT christofholzer thegwbsemethodinmagneticfields
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AT ansgarpausch gwbsemethodinmagneticfields
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