当前位置: X-MOL 学术Annu. Rev. Phys. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Multiscale Models for Light-Driven Processes
Annual Review of Physical Chemistry ( IF 11.7 ) Pub Date : 2021-04-20 , DOI: 10.1146/annurev-physchem-090419-104031
Michele Nottoli 1 , Lorenzo Cupellini 1 , Filippo Lipparini 1 , Giovanni Granucci 1 , Benedetta Mennucci 1
Affiliation  

Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are now available in all of the most widely used quantum chemistry packages. Their application to the study of light-driven processes, however, is more recent, and some methodological and numerical problems have yet to be solved. This is especially the case for the polarizable formulation of these models, the recent advances in which we review here. Specifically, we identify and describe the most important specificities that the polarizable formulation introduces into both the simulation of excited-state dynamics and the modeling of excitation energy and electron transfer processes.

中文翻译:


光驱动过程的多尺度模型

结合量子力学和经典描述的多尺度模型是模拟复杂系统特性和过程的一种非常流行的策略。已经开发了许多替代配方,它们现在可用于所有最广泛使用的量子化学包。然而,它们在光驱动过程研究中的应用是最近的,并且一些方法论和数值问题尚未解决。对于这些模型的极化公式来说尤其如此,我们在这里回顾了最近的进展。具体来说,我们确定并描述了极化公式引入激发态动力学模拟以及激发能量和电子转移过程建模的最重要特性。

更新日期:2021-04-21
down
wechat
bug