ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory

Lookup NU author(s): Dr Daniel Cole ORCiD

This is the authors' accepted manuscript of an article that has been published in its final definitive form by American Chemical Society , 2020.

For re-use rights please refer to the publisher's terms and conditions.

Author(s): Linscott EB, Cole DJ, Hine NDM, Payne MC, Weber C

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2020

Volume: 16

Issue: 8

Pages: 4899-4911

Print publication date: 11/08/2020

Online publication date: 20/05/2020

Acceptance date: 20/05/2020

Date deposited: 01/06/2020

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jctc.0c00162

DOI: 10.1021/acs.jctc.0c00162

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