Regensburg 2013 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 64: Focus Session: Frontiers of electronic structure theory V (O, joinly with HL, TT)

HL 64.13: Vortrag

Mittwoch, 13. März 2013, 19:15–19:30, H36

From spheres to iso: Implementing implicit solvation in FHI-aims — •Ran Jia, Chunsheng Liu, Daniel Berger, Harald Oberhofer, and Karsten Reuter — Department Chemie, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching, Germany

At the cost of reduced accuracy, implicit solvation models yield strong speedups compared to explicit solvent simulations. Here, we report on the implementation of the multipole moment expansion (MPE) solvent continuum model into the density-functional theory (DFT) program package FHI-aims. Characterizing the surrounding solvent mainly by its dielectric constant and density, the form of the cavity employed for the solute and the description of the reaction field created by the polarized solvent are the two central characteristics of any implicit solvation approach. In MPE the reaction field is computed as a truncated multipolar expansion. In our implementation we discard the prevalent cavity representation in form of a set of overlapping spheres centered around the solute atoms in favor of an electron isodensity surface. This allows for more flexible shapes with increased physical meaning. In particular, it paves the way towards the description of one- or two-dimensional periodic systems, and therewith to complex solid-liquid interfaces.