Issue 45, 2020

Density functional theory based embedding approaches for transition-metal complexes

Abstract

Transition metal species are commonly discussed by considering the metal atom embedded in a ligand environment. This apparently makes them interesting targets for modern embedding strategies based on Kohn–Sham density functional theory (DFT), which aim at modelling accurate predictions for large systems by combining different quantum chemical methods. In this perspective, we will focus on subsystem density functional theory and projection-based embedding. We review the developments in the field for transition metal species, demonstrate benefits, drawbacks and analyse error sources of the different strategies using the example of chromium hexacarbonyle, before giving a perspective where the field is currently heading.

Graphical abstract: Density functional theory based embedding approaches for transition-metal complexes

Supplementary files

Article information

Article type
Perspective
Submitted
02 अक्तूबर 2020
Accepted
10 नवम्बर 2020
First published
17 नवम्बर 2020

Phys. Chem. Chem. Phys., 2020,22, 26093-26103

Density functional theory based embedding approaches for transition-metal complexes

M. Bensberg and J. Neugebauer, Phys. Chem. Chem. Phys., 2020, 22, 26093 DOI: 10.1039/D0CP05188H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements