Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

Berger, Daniel, Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X, Oberhofer, Harald, Farrow, Matthew R., Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Sherwood, Paul, Sokol, Alexey A., Blum, Volker and Reuter, Karsten 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) , 024105. 10.1063/1.4885816

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Abstract

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).

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date of Acceptance:	30 June 2014
Last Modified:	31 Oct 2022 10:09
URI:	https://orca.cardiff.ac.uk/id/eprint/83888

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