Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 2: Computational Materials Modelling I - Multiscale: Fundamentals
MM 2.1: Vortrag
Montag, 26. März 2012, 10:15–10:30, TC 006
FHI-aims becomes embedded: full-potential QM/MM-approach — •Daniel Berger1, Volker Blum2, and Karsten Reuter1 — 1TU München — 2Fritz-Haber Institut der MPG
Photoelectrochemical processes like water splitting add to the wide range of applications for which a computationally most efficient description of (possibly locally charged) semiconducting systems is required. Properly accounting for long-range electrostatics without getting troubled with spurious interactions with periodic images, embedded cluster models are an appealing option to this end. Here, we present a corresponding implementation for the full-potential FHI-aims package [1]. In order to prevent electron leakage into the Coulomb singularities, we describe the linking atoms at the QM/MM-boundary at the level of norm-conserving pseudopotentials. The fully non-local form of the employed Kleinman-Bylander pseudopotentials allows for fast evaluation of the interaction integrals, especially in combination with FHI-aims’ efficient atom-centered basis sets. We demonstrate the high accuracy and computational efficiency of this approach with applications to TiO2(110)-supported metal clusters.
[1] V. Blum et al., Comp. Phys. Commun. 180, 2175 (2009).