Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10654232 | Solid State Communications | 2005 | 5 Pages |
Abstract
We present a first-principles method for the calculation of optical excitations in nanosystems. The method is based on solving the Bethe-Salpeter equation (BSE) for neutral excitations. The electron self-energy is evaluated within the GW approximation, with dynamical screening effects described within time-dependent density-functional theory in the adiabatic, local approximation. This method is applied to two systems: the benzene molecule, C6H6, and azobenzene, C12H10N2. We give a description of the photoisomerization process of azobenzene after an n-Ï* excitation, which is consistent with multi-configuration calculations.
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Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Murilo L. Tiago, James R. Chelikowsky,