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ONETEP + TOSCAM : uniting dynamical mean field theory and linear-scaling density functional theory
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Linscott, Edward B., Cole, Daniel J., Hine, Nicholas, Payne, Michael C. and Weber, Cedric (2020) ONETEP + TOSCAM : uniting dynamical mean field theory and linear-scaling density functional theory. The Journal of Chemical Theory and Computation, 16 (8). pp. 4899-4911. doi:10.1021/acs.jctc.0c00162 ISSN 1549-9618.
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WRAP-ONETEP+TOSCAM-uniting-dynamical-mean-field-theory-linear-scaling-density-functional-theory-Hine-2020.pdf - Accepted Version - Requires a PDF viewer. Download (3514Kb) | Preview |
Official URL: https://doi.org/10.1021/acs.jctc.0c00162
Abstract
We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlated electronic behavior while simultaneously including the effects of the environment, making it ideally suited for studying complex and heterogeneous systems containing transition metals and lanthanides, such as metalloproteins. We systematically introduce the necessary formalism, which must account for the non-orthogonal basis set used by ONETEP. In order to demonstrate the capabilities of this code, we apply it to carbon monoxide-ligated iron porphyrin and explore the distinctly quantum-mechanical character of the iron 3d electrons during the process of photodissociation.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry Q Science > QP Physiology |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Field theory (Physics) , Density functionals, Metalloproteins , Quantum theory, Photodissociation | |||||||||||||||
Journal or Publication Title: | The Journal of Chemical Theory and Computation | |||||||||||||||
Publisher: | ACS | |||||||||||||||
ISSN: | 1549-9618 | |||||||||||||||
Official Date: | 11 August 2020 | |||||||||||||||
Dates: |
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Volume: | 16 | |||||||||||||||
Number: | 8 | |||||||||||||||
Page Range: | pp. 4899-4911 | |||||||||||||||
DOI: | 10.1021/acs.jctc.0c00162 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.0c00162 | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Copyright Holders: | Copyright © 2020 American Chemical Society | |||||||||||||||
Date of first compliant deposit: | 26 May 2020 | |||||||||||||||
Date of first compliant Open Access: | 20 May 2021 | |||||||||||||||
RIOXX Funder/Project Grant: |
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