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Multiscale Models for Light-Driven Processes.

Michele Nottoli¹, Lorenzo Cupellini¹, Filippo Lipparini¹

¹Dipartimento di Chimica e Chimica Industriale, Università di Pisa, 56124 Pisa, Italy;

Annual Review of Physical Chemistry

|February 9, 2021

Summary

This summary is machine-generated.

Multiscale models merge quantum and classical methods for complex systems. Recent advances in polarizable formulations are key for simulating light-driven processes like energy and electron transfer.

Keywords:

QM/MM continuum models electron transfer excitation energy transfer nonadiabatic dynamics polarizable embedding

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Area of Science:

Computational Chemistry
Quantum Mechanics
Molecular Dynamics

Background:

Multiscale models are widely used for simulating complex systems by combining quantum mechanical (QM) and classical descriptions.
These models are integrated into major quantum chemistry packages, offering versatile simulation capabilities.
The application of multiscale models to light-driven processes is a developing area with ongoing methodological challenges.

Purpose of the Study:

To review recent advancements in the polarizable formulation of multiscale models.
To identify and describe specific challenges and characteristics introduced by polarizable formulations in simulations.
To highlight the implications for modeling light-driven processes, including excited-state dynamics and electron transfer.

Main Methods:

Review of recent literature on polarizable multiscale models.
Analysis of methodological and numerical specificities of polarizable formulations.
Focus on applications in excited-state dynamics, excitation energy transfer, and electron transfer processes.

Main Results:

Polarizable formulations present unique aspects for simulating excited-state dynamics.
Specific challenges exist in modeling excitation energy and electron transfer processes using these models.
Recent advances offer improved accuracy and applicability for light-driven phenomena.

Conclusions:

The polarizable formulation of multiscale models is crucial for accurate simulations of light-driven processes.
Further research is needed to fully address the methodological and numerical challenges.
These models hold significant promise for advancing the understanding of photochemistry and photophysics.