Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 9: Solid-Liquid Interfaces: Structure, Spectroscopy I

O 9.2: Talk

Monday, March 20, 2017, 10:45–11:00, WIL C307

Force Implementation for the Modified Poisson-Boltzmann Solvation Model in FHI-aims — •Christoph Muschielok, Stefan Ringe, Harald Oberhofer, and Karsten Reuter — Technische Universität München, Germany

Implicit solvation approaches represent a numerically appealing route to account for solvation effects in first-principles electronic structure calculations. These effects comprise both energetic and structural changes induced by the surrounding medium. Among a plethora of implicit solvation methods, the size-modified Poisson-Boltzmann (MPB) approach thereby combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions.

Using a function-space based solution scheme MPB implicit solvation functionality has recently been implemented into the all-electron, numeric-atomic-orbital based density-functional theory (DFT) package FHI-aims.[1] This implementation fully exploits the specialised atom-centered integration grids of FHI-aims. To also allow for structural relaxation under the electrolyte influence, we now derived analytic nuclear derivatives for this MPB functionality. In this contribution we will present the individual terms and their efficient numerical implementation. As a showcase application we investigate conformer stabilities of biomolecules in electrolytes.

[1] S. Ringe et al., J. Chem. Theory Comput. 12, 4052 (2016).