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

Marcin S. Kaczmarski; Yuchen Ma; Michael Rohlfing

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

机译：从头开始多体摄动理论的光激发视网膜发色团的绝热态

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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.

机译：我们研究了由Baer [Chem。Chem.Soc。，1992，5，1593]最初提出的一种绝热方法中光激发分子的绝热电子态。物理来吧35，112（1975）]。绝热是指将绝热效应并入以绝热表示形式表示的量子哈密顿量的单一变换。典型的例子是处理避免在势能表面发生交叉，例如在视网膜发色团的情况下。在本文中，我们在基于格林函数的从头算多体摄动理论（密度泛函理论加GW方法加Bethe-Salpeter方程）的背景下，给出了非绝热状态的分析和数值计算。我们目前的视网膜发色团分子的绝热和绝热最低激发电子态的计算。

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来源
《Physical review》 |2010年第11期|p.115433.1-115433.9|共9页
作者
Marcin S. Kaczmarski; Yuchen Ma; Michael Rohlfing;
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作者单位

Department of Physics, University of Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany;

rnDepartment of Physics, University of Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany;

rnDepartment of Physics, University of Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany;

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正文语种 eng
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surface crossings, non-adiabatic couplings; methods of electronic structure calculations; electronically non-adiabatic reactions;

机译：表面交叉;非绝热耦合;电子结构计算方法;电子非绝热反应;

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

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