Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 75: Solid-liquid interfaces: Reactions and electrochemisty IV (joint session O/CPP)

O 75.1: Vortrag

Mittwoch, 14. März 2018, 16:45–17:00, MA 144

Implicit solvation functionality for surface supercell calculations with the full-potential DFT code FHI-aims — •Jakob Timmermann, Marvin Lechner, Stefan Ringe, Harald Oberhofer, and Karsten Reuter — Technische Universität München

The necessity to account for solvation effects in electrochemical simulations is by now well established. Notwithstanding, explicitly resolving the solvation environment in first-principles based simulations leads to system sizes and sampling requirements that are still often computationally intractable. For this reason, implicit solvation methods, first pioneered over 80 years ago, are currently undergoing a renaissance. One such example is the modified Poisson-Boltzmann implicit solvation functionality that was recently implemented in the numeric atomic orbital based full-potential density-functional theory code FHI-aims [1]. Here, we extent this functionality to periodic boundary conditions, which allows to compute extended solid/liquid interfaces in supercell geometries. The performance and numerical efficiency of the approach is illustrated by computing the potential of zero charge for a range of reference close-packed metal surfaces.

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