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

Publication ,  Journal Article
Berger, D; Logsdail, AJ; Oberhofer, H; Farrow, MR; Catlow, CRA; Sherwood, P; Sokol, AA; Blum, V; Reuter, K
Published in: The Journal of chemical physics
July 2014

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).

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Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2014

Volume

141

Issue

2

Start / End Page

024105

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

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Berger, D., Logsdail, A. J., Oberhofer, H., Farrow, M. R., Catlow, C. R. A., Sherwood, P., … Reuter, K. (2014). Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics, 141(2), 024105. https://doi.org/10.1063/1.4885816
Berger, Daniel, Andrew J. Logsdail, Harald Oberhofer, Matthew R. Farrow, C Richard A. Catlow, Paul Sherwood, Alexey A. Sokol, Volker Blum, and Karsten Reuter. “Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.The Journal of Chemical Physics 141, no. 2 (July 2014): 024105. https://doi.org/10.1063/1.4885816.
Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CRA, Sherwood P, et al. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of chemical physics. 2014 Jul;141(2):024105.
Berger, Daniel, et al. “Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.The Journal of Chemical Physics, vol. 141, no. 2, July 2014, p. 024105. Epmc, doi:10.1063/1.4885816.
Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CRA, Sherwood P, Sokol AA, Blum V, Reuter K. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of chemical physics. 2014 Jul;141(2):024105.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2014

Volume

141

Issue

2

Start / End Page

024105

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences