Berlin 2018 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 62: Methods in Computational Materials Modelling (methodological aspects, numerics)
MM 62.6: Vortrag
Donnerstag, 15. März 2018, 17:00–17:15, TC 006
Charge transport in organic semiconductors: Towards an ACKS2-based polarization in force fields. — •Patrick Gütlein1, Harald Oberhofer1, Karsten Reuter1, and Jochen Blumberger2 — 1Technische Universität München, Germany — 2University College London, UK
Charge carrier transport, an integral part of diverse reactions and devices, is generally subject to the non-negligible response of the surrounding environment. Especially in organic semiconductors the accurate theoretical treatment of dynamic electronic rearrangements in dense media is a complex task. The high anisotropy and comparatively low dielectric screening require system sizes that challenge even efficient first-principles approaches like density-functional theory (DFT). In this situation the recently proposed atom-condensed Kohn-Sham density functional theory approximated to second order (ACKS2) approach[1] could represent a computationally undemanding, yet accurate extension to conventional force field methods. In this approach, the linear response of the electron density and Kohn-Sham potential are captured by an atom-centered series expansion up to second order.
For a range of molecular model systems we systematically compute the ACKS2 parameters with DFT and discuss linear response properties obtained by a Gaussian type orbital basis set representation. This marks an important first step in making ACKS2 applicable as a polarizable force field. [1] T. Verstraelen et al., J. Chem. Phys. 138, 7 (2013); ibid 141, 19 (2014).