We give an overview about our developments of computational approaches for the condensed phase. Especially methods based on density functional theory (DFT)-based molecular dynamics have been in the focus of our recent work. Using periodic boundary conditions, condensed phase systems such as liquids and surfaces can be described in a sophisticated way. In this context, periodic subsystem DFT is a promising way in order to reduce the computational effort and to provide novel tools for analysis of functional systems. We have, for instance, extended periodic DFT embedding based on the Gaussian and plane waves method to include exact exchange and used it to derive local properties of complex systems. Furthermore, efficient approaches for the calculation of spectroscopic signatures have been developed utilizing periodic subsystem DFT.

Forefront dynamic methods for the condensed phase

2019 Spring National Meeting

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