Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives
Fabrizio
Santoro, 
*a
James A.
Green,
b
Lara
Martinez-Fernandez,
c
Javier
Cerezo
c
and
Roberto
Improta
*b
*a
James A.
Green,
b
Lara
Martinez-Fernandez,
c
Javier
Cerezo
c
and
Roberto
Improta
*b
Abstract
We concisely review the main methodological approaches to model nonadiabatic dynamics in isotropic solutions and their applications. Three general classes of models are identified as the most used to include solvent effects in the simulations. The first model describes the solvent as a set of harmonic collective modes coupled to the solute degrees of freedom, and the second as a continuum, while the third explicitly includes solvent molecules in the calculations. The issues related to the use of these models in semiclassical and quantum dynamical simulations are discussed, as well as the main limitations and perspectives of each approach.
- This article is part of the themed collection: PCCP Perspectives
Please wait while we load your content...
