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  Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes

Plaisance, C. P., van Santen, R. A., & Reuter, K. (2017). Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation, 13(8), 3561-3574. doi:/10.1021/acs.jctc.7b00362.

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 Creators:
Plaisance, Craig P.1, Author
van Santen, Rutger A.2, 3, Author
Reuter, Karsten1, Author           
Affiliations:
1Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, ou_persistent22              
2Institute for Complex Molecular Systems, Technische Universiteit Eindhoven, Ceres Building, P.O. Box 513, 5600 MB Eindhoven, The Netherlands, ou_persistent22              
3Laboratory of Inorganic Materials Chemistry, Schuit Institute of Catalysis, Technische Universiteit Eindhoven, Helix Building, P.O. Box 513, 5600 MB Eindhoven, The Netherlands, ou_persistent22              

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 Abstract: We present a method for performing density-functional theory (DFT) calculations in which one or more Kohn–Sham orbitals are constrained to be localized on individual atoms. This constrained-orbital DFT (CO-DFT) approach can be used to tackle two prevalent shortcomings of DFT: the lack of transparency with regard to the governing electronic structure in large (planewave based) DFT calculations and the limitations of semilocal DFT in describing systems with localized electrons or a large degree of static correlation. CO-DFT helps to address the first of these issues by decomposing complex orbital transformations occurring during elementary chemical processes into simpler and more intuitive transformations. The second issue is addressed by using the CO-DFT method to generate configuration states for multiconfiguration Kohn–Sham calculations. We demonstrate both of these applications for elementary reaction steps involved in the oxygen evolution reaction.

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Language(s): eng - English
 Dates: 2017-04-042017-07-182017-08-08
 Publication Status: Issued
 Pages: 14
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: /10.1021/acs.jctc.7b00362
 Degree: -

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 14 Volume / Issue: 13 (8) Sequence Number: - Start / End Page: 3561 - 3574 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832