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The GW/BSE Method in Magnetic Fields

Holzer, Christof; Pausch, Ansgar ORCID iD icon; Klopper, Wim ORCID iD icon


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.

Verlagsausgabe §
DOI: 10.5445/IR/1000141472
Veröffentlicht am 27.12.2021
DOI: 10.3389/fchem.2021.746162
Zitationen: 7
Web of Science
Zitationen: 7
Zitationen: 8
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Institut für Physikalische Chemie (IPC)
Institut für Theoretische Festkörperphysik (TFP)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 2296-2646
KITopen-ID: 1000141472
HGF-Programm 43.32.01 (POF IV, LK 01) Molecular Materials Basis for Optics & Photonics
Erschienen in Frontiers in Chemistry
Verlag Frontiers Media SA
Band 9
Seiten 746162
Nachgewiesen in Web of Science
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