Issue 3, 2021

An effective potential for Frenkel excitons

Abstract

Excitation energy transfer (EET) is a ubiquitous process in life and materials sciences. Here, a new and computationally efficient method of evaluating the electronic EET couplings between interacting chromophores is introduced that is valid in a wide range of intermolecular distances. The proposed approach is based on the effective elimination of electron repulsion integrals from the excitonic Hamiltonian matrix elements via the density-fitting approach and distributed multipole approximation. The excitonic Hamiltonian represented in a basis including charge transfer (CT) states is re-cast in terms of the effective one-electron potential functions (EOPs) and adapted into the effective fragment parameter (EFP) framework. Calculations for model systems indicate that the speedup of at least three orders of magnitude, as compared to the state-of-the-art methods, can be achieved while maintaining the accuracy of the EET couplings even at short intermolecular distances.

Graphical abstract: An effective potential for Frenkel excitons

Supplementary files

Article information

Article type
Paper
Submitted
02 Sep 2020
Accepted
09 Dec 2020
First published
07 Jan 2021
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2021,23, 1923-1935

An effective potential for Frenkel excitons

B. Błasiak, W. Bartkowiak and R. W. Góra, Phys. Chem. Chem. Phys., 2021, 23, 1923 DOI: 10.1039/D0CP04636A

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, 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 commercial 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