Diabatic states of a photoexcited retinal chromophore from ab initio many-body perturbation theory

Autor(en): Kaczmarski, Marcin S.
Ma, Yuchen
Rohlfing, Michael
Stichwörter: APPROXIMATION; BACTERIORHODOPSIN; EXCITED-STATES; GREENS-FUNCTION; ISOMERIZATION; Materials Science; Materials Science, Multidisciplinary; MOLECULAR-SYSTEMS; PHOTODISSOCIATION; PHOTOISOMERIZATION; Physics; Physics, Applied; Physics, Condensed Matter; SCHIFF-BASE; SPECTROSCOPY
Erscheinungsdatum: 2010
Herausgeber: AMER PHYSICAL SOC
Journal: PHYSICAL REVIEW B
Volumen: 81
Ausgabe: 11
Zusammenfassung: 
We investigate the diabatic electronic states of a photoexcited molecule within a diabatization method originally proposed by Baer [Chem. Phys. Lett. 35, 112 (1975)]. A diabatization denotes a unitary transformation which allows for incorporating nonadiabatic effects into the quantum Hamiltonian, expressed in the adiabatic representation. A typical example is the treatment of avoided crossings in the potential-energy surface, for instance, in the case of the retinal chromophore. In this paper, we present analytical and numerical calculations for the diabatic states in the context of Green's-function-based ab initio many-body perturbation theory (density-functional theory plus GW method plus Bethe-Salpeter equation). We present the calculation of the adiabatic and diabatic lowest excited electronic states of the retinal chromophore molecule.
ISSN: 10980121
DOI: 10.1103/PhysRevB.81.115433

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