Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 67: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VI (joint session O/MM/DS/TT/CPP)
CPP 67.4: Vortrag
Donnerstag, 15. März 2018, 11:15–11:30, HL 001
Effects of the Tamm-Dancoff approximation on the optical spectra of organic molecules — •Tobias Lettmann and Michael Rohlfing — Institut für Festkörpertheorie, Westfälische Wilhelms-Universität Münster, 48149 Münster, Germany
When calculating excited state properties of electronic systems within the many-body perturbation theory (MBPT), the Bethe-Salpeter equation (BSE) needs to be solved. This is often done within the so called Tamm-Dancoff approximation (TDA), neglecting the coupling of resonant and anti-resonant excitations.
It is generally accepted that the TDA is justified for large, extended systems e.g. bulk crystals. However it has been shown that the TDA may no longer hold for some organic semiconductors1. In this talk we discuss the effects of the TDA on the resulting optical spectra of organic molecules of different sizes and investigate for which cases the TDA may still be justified.
1 B. Baumeier et al: J Chem. Theory Comput., 2012, 8, 997