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

43 Pages·2021·English
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by ['Dong Yeh']| 2021| 43 pages| English

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

This document introduces the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT) as implemented in the ONETEP and TOSCAM software packages. This allows for the treatment of strongly correlated electrons in large, complex systems while accounting for environmental effects. As a demonstration, DMFT is applied to a carbon monoxide-ligated iron porphyrin to study the quantum behavior of the iron 3d electrons during photodissociation.

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Author:['Dong Yeh']
Publication Year:2021
Pages:43
Language:English
Format:PDF
Price:FREE
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