Surface Hopping Modeling of Charge and Energy Transfer in Active Environments

Overview

Journal Phys Chem Chem Phys

Publisher Royal Society of Chemistry

Specialties Biophysics
Chemistry

Date 2023 Mar 14

PMID 36916738

Authors

Josene M Toldo

Mariana T do Casal

Elizete Ventura

Silmar A do Monte

Mario Barbatti

Affiliations

Soon will be listed here.

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.

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