The GW/BSE Method in Magnetic Fields
Keyword(s):
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.
2009 ◽
Vol 21
(40)
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pp. 406002
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2018 ◽
Vol 17
(02)
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pp. 1850016
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2013 ◽
Vol 117
(42)
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pp. 12972-12978
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2020 ◽
2014 ◽
Vol 8
(4)
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pp. 1033-1051
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