Electronic polarization poses a minor energy contribution compared to the formation and arrangement of covalent bonds, yet it crucially influences both geometric and electronic properties of soft condensed matter and molecular crystals. Frequently, effective force field techniques employed to sample the phase space of such systems insufficiently cover the complex dielectric response to external perturbations. Here, the recently proposed atom-condensed Kohn-Sham density functional theory approximated to second order (ACKS2) approach promises to be a computationally undemanding, still accurate electronic polarization extension to conventional force field methods. It rests on an atom-centered basis set expansion of the linear responses of both the electron density and the Kohn-Sham potential. In order to provide a generally applicable ACKS2 extension to force fields, we develop a new and efficient Gaussian type basis set representation.<br/>We demonstrate the efficacy of ACKS2 with the new basis set for a range of molecular model systems, which are relevant building blocks in common organic semiconductors and biotic materials. This marks an important first step to employ ACKS2 as polarization correction in force fields.

Accuracy vs. efficiency? Towards ACKS2-based polarization in force fields

2019 Fall National Meeting

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