Dresden 2017 – wissenschaftliches Programm
HL 73: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI
HL 73.1: Vortrag
Donnerstag, 23. März 2017, 10:30–10:45, GER 38
Implicit solvation functionality in FHI-aims: Kirkwood multipole expansion model — •Markus Sinstein, Karsten Reuter, and Harald Oberhofer — Technische Universität München, Germany
Implicit solvation models describe a liquid environment in form of a dielectric continuum. Used within first-principles calculations for the solute such models provide a numerically most efficient way to effectively capture solvation effects. To this end we have implemented the multipole expansion (MPE) model introduced originally by Kirkwood into the full-potential density-functional theory (DFT) code FHI-aims. This implementation fully exploits the optimized multi-center multi-pole decomposition of the density performed within FHI-aims and therewith leads generally to an insignificant overhead as compared to the underlying DFT calculation for the solute.
Aiming to minimize the number of free parameters inevitably connected with such implicit models, we use an iso-density definition of the solvent cavity. As to the other parameters, we present an efficient parametrization scheme based on experimentally measured hydration energies of small organic molecules. Finally, we discuss extensions of the solvation model to address extended solid-liquid interfaces.