AUTHOR=Holzer Christof , Pausch Ansgar , Klopper Wim 

TITLE=The GW/BSE Method in Magnetic Fields

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 9 - 2021

YEAR=2021

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.746162

DOI=10.3389/fchem.2021.746162

ISSN=2296-2646

ABSTRACT=The GW approximation and the Bethe-Salpeter equation (BSE) 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 ba-sis 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 red to green of the tetracene molecule is induced by applying magnetic fields between 0 and 10,000 tesla perpendicular to the molecular plane.