Edward Linscott^1*, Daniel Cole², Nicholas Hine³, Michael Payne⁴, Cédric Weber⁵

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2 School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom

3 Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom

4 Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, 19 JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom

5 Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS, United Kingdom

* Corresponding authors emails: edward.linscott@gmail.com

DOI10.24435/materialscloud:21-ct [version v1]

Publication date: May 28, 2020

How to cite this record

Edward Linscott, Daniel Cole, Nicholas Hine, Michael Payne, Cédric Weber, ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory, Materials Cloud Archive 2020.53 (2020), doi: 10.24435/materialscloud:21-ct.

Description

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 that contain 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. This archive record contains example input and output files for the DFT, DFT+U, and DFT+DMFT calculations presented in the associated journal article.

Materials Cloud sections using this data

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README.md MD5md5:6ddeccb925dace01e7397836db27b8db	2.7 KiB	README file

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Keywords

dynamical mean field theory density functional theory linear-scaling DFT