期刊
FRONTIERS IN CHEMISTRY
卷 9, 期 -, 页码 -出版社
FRONTIERS MEDIA SA
DOI: 10.3389/fchem.2021.746162
关键词
GW; Bethe-Salpeter; excitation energy; magnetic field; density functional theory
资金
- Volkswagen Stiftung
- Fonds der chemischen Industrie
- Studienstiftung des deutschen Volkes
The GW approximation and the Bethe-Salpeter equation have been successfully implemented in the Turbomole program package for computations of molecular systems in a strong magnetic field. Complex-valued London orbitals are used as basis functions to ensure gauge-invariant computational results. Benchmarking against triplet excitation energies of 36 small to medium-sized molecules validated the accuracy of the implementation. Additionally, the tetracene molecule exhibits a dramatic color change from orange to green when subjected to magnetic fields ranging from 0 to 9,000 T perpendicular to the molecular plane.
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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