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  4. ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory
 
research article

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Linscott, Edward B.  
•
Cole, Daniel J.
•
Hine, Nicholas D. M.
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August 11, 2020
Journal of Chemical Theory and Computation

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 nonorthogonal 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.

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Type
research article
DOI
10.1021/acs.jctc.0c00162
Web of Science ID

WOS:000562139200012

Author(s)
Linscott, Edward B.  
Cole, Daniel J.
Hine, Nicholas D. M.
Payne, Michael C.
Weber, Cedric
Date Issued

2020-08-11

Published in
Journal of Chemical Theory and Computation
Volume

16

Issue

8

Start page

4899

End page

4911

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

strongly correlated systems

•

total-energy calculations

•

electronic ground-state

•

spectra

•

metal

•

model

•

photodissociation

•

pseudopotentials

•

hemoglobin

•

spin

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
September 10, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/171550
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