Issue 31, 2016

Constrained subsystem density functional theory

Abstract

Constrained Subsystem Density Functional Theory (CSDFT) allows to compute diabatic states for charge transfer reactions using the machinery of the constrained DFT method, and at the same time is able to embed such diabatic states in a molecular environment via a subsystem DFT scheme. The CSDFT acronym is chosen to reflect the fact that on top of the subsystem DFT approach, a constraining potential is applied to each subsystem. We show that CSDFT can successfully tackle systems as complex as single stranded DNA complete of its backbone, and generate diabatic states as exotic as a hole localized on a phosphate group as well as on the nucleobases. CSDFT will be useful to investigators needing to evaluate the environmental effect on charge transfer couplings for systems in condensed phase environments.

Graphical abstract: Constrained subsystem density functional theory

Supplementary files

Article information

Article type
Paper
Submitted
25 Jan 2016
Accepted
14 Apr 2016
First published
14 Apr 2016

Phys. Chem. Chem. Phys., 2016,18, 21172-21178

Constrained subsystem density functional theory

P. Ramos and M. Pavanello, Phys. Chem. Chem. Phys., 2016, 18, 21172 DOI: 10.1039/C6CP00528D

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