Issue 12, 2023

Surface hopping modeling of charge and energy transfer in active environments

Abstract

An active environment is any atomic or molecular system changing a chromophore's nonadiabatic dynamics compared to the isolated molecule. The action of the environment on the chromophore occurs by changing the potential energy landscape and triggering new energy and charge flows unavailable in the vacuum. Surface hopping is a mixed quantum-classical approach whose extreme flexibility has made it the primary platform for implementing novel methodologies to investigate the nonadiabatic dynamics of a chromophore in active environments. This Perspective paper surveys the latest developments in the field, focusing on charge and energy transfer processes.

Graphical abstract: Surface hopping modeling of charge and energy transfer in active environments

Article information

Article type
Perspective
Submitted
17 jan 2023
Accepted
01 mar 2023
First published
01 mar 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2023,25, 8293-8316

Surface hopping modeling of charge and energy transfer in active environments

J. M. Toldo, M. T. do Casal, E. Ventura, S. A. do Monte and M. Barbatti, Phys. Chem. Chem. Phys., 2023, 25, 8293 DOI: 10.1039/D3CP00247K

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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