Regensburg 2013 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 54: Computational Materials Modelling - Defects & Interfaces II
MM 54.4: Vortrag
Donnerstag, 14. März 2013, 12:30–12:45, H24
Surface chemistry in a full-potential QM/MM approach: making hybrids affordable — •Daniel Berger1, Volker Blum2, and Karsten Reuter1 — 1TU München — 2Fritz-Haber Institut der MPG
Nanostructured oxide surfaces are promising candidates for a wide range of energy and catalysis applications. When addressing corresponding functionalities through quantitative first-principles calculations, exploitation of the localized character of the chemical processes yields numerically most efficient approaches. To this end we augment the FHI-aims [1] package with a QM/MM [2] functionality, in which the nanostructure and immediate oxide surrounding is described quantum mechanically, the long-range electrostatic interactions with the support are accounted for through a polarizable monopole field, and a shell of norm-conserving pseudopotentials correctly connects the two regions. We illustrate the accuracy and efficiency of the implementation with examples from the photo-catalytic water splitting context and specifically discuss the use of charged system states to address charge transfer processes.
[1] V. Blum et al., Comp. Phys. Commun. 180, 2175 (2009)
[2] N. Bernstein et al., Rep. Prog. Phys., 72, 026501 (2009)