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The GW/BSE Method in Magnetic Fields.

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.

SUBMITTER: Holzer C

PROVIDER: S-EPMC8655096 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

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The GW/BSE Method in Magnetic Fields.

Holzer Christof C Pausch Ansgar A Klopper Wim W

Frontiers in chemistry 20211125

The <i>GW</i> 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 approxi ...[more]

PMID: 34900932

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