Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4885816
Keywords
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Funding
- Engineering and Physical Sciences Research Council (U.K.) (EPSRC(GB)) [EP/IO30662/1]
- EPSRC [EP/I03014X/1]
- TUM International Graduate School of Science and Engineering
- Solar Technologies Go Hybrid initiative of the State of Bavaria
- European Community - Research Infrastructure Action of the FP7 [228398]
- EPSRC [EP/I03014X/1, EP/K000144/1, EP/K038419/1, EP/L000202/1, EP/I030662/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I030662/1, EP/K000144/1, EP/K038419/1, EP/I03014X/1, EP/L000202/1] Funding Source: researchfish
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We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110). (C) 2014 AIP Publishing LLC.
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