The GW/BSE Method in Magnetic Fields

Christof Holzer; Ansgar Pausch; Wim Klopper

doi:10.3389/fchem.2021.746162

The GW/BSE Method in Magnetic Fields

Christof Holzer, Ansgar Pausch, Wim Klopper

Research output: Contribution to Journal › Article › Academic › peer-review

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.

Original language	English
Article number	746162
Journal	Frontiers in Chemistry
Volume	9
DOIs	https://doi.org/10.3389/fchem.2021.746162
Publication status	Published - 25 Nov 2021
Externally published	Yes

Funding

CH gratefully acknowledges the Volkswagen Stiftung for financial support. AP gratefully acknowledges financial support by Fonds der chemischen Industrie and Studienstiftung des deutschen Volkes.

Funders	Funder number
Fonds der chemischen Industrie and Studienstiftung des deutschen Volkes
Volkswagen Foundation

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AB - 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.

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The GW/BSE Method in Magnetic Fields

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