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
|
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: | 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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