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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 3: Molecular Electronics and Excited State Properties I

CPP 3.5: Vortrag

Montag, 16. März 2020, 10:30–10:45, ZEU 260

Accuracy of optimally-tuned range-separated hybrid functionals for the calculation of excited-state molecular geometries — •Bernhard Kretz and David Alexander Egger — Department of Physics, Technical University of Munich, Germany

An accurate description of excited-state structural dynamics of molecules is essential for the computational modeling of photochemical processes (e.g., for photocatalysis). Often, geometries optimized for the lowest-lying excited state serve as the starting point of such investigations. These geometries can be obtained either by time-dependent density functional theory (TD-DFT) or by high-level wave-function methods. Even though TD-DFT based calculations are computationally very efficient, in many cases they are less accurate compared to computationally more expensive wave-function methods[1]. However, efforts made to reduce the gap in accuracy between TD-DFT and wave-function methods recently lead to the development of the very promising class of optimally-tuned range-separated hybrid (OT-RSH) functionals[2].

In this computational study, we evaluate the precision of excited-state structures obtained with TD-DFT and OT-RSH for a selection of organic molecules. Focusing on structural parameters (e.g., bond lengths, bond angles, etc.) of the lowest-excited singlet states, we benchmark our results by comparison to high accuracy wave-function data from literature.

[1] C. Azarias, J. Phys. Chem. A, 121, 32, 6122 (2017)

[2] L. Kronik et al., J. Chem. Theory Comput., 8, 5, 1515 (2012)