Holzer, Christof and Pausch, Ansgar and Klopper, Wim (2021) The GW/BSE Method in Magnetic Fields. Frontiers in Chemistry, 9. ISSN 2296-2646
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Abstract
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.
Item Type: | Article |
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Subjects: | European Repository > Chemical Science |
Depositing User: | Managing Editor |
Date Deposited: | 13 Dec 2022 09:20 |
Last Modified: | 03 Jan 2024 06:18 |
URI: | http://go7publish.com/id/eprint/350 |