非绝热动力学与表面跳跃（MASH）的映射方法。

IF 11.7 1区化学 Q1 CHEMISTRY, PHYSICAL

Annual review of physical chemistry Pub Date : 2025-02-19 DOI:10.1146/annurev-physchem-082423-120631

Jeremy O Richardson, Joseph E Lawrence, Jonathan R Mannouch

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引用次数: 0

摘要

表面跳跃映射方法将准经典映射方法的严密性与表面跳跃的实用性相结合，获得了一种实用的基于轨迹的分子系统非绝热动力学模拟方法。在这篇综述中，我们概述了MASH的推导过程，证明了一些重要的性质，确保了它的可靠性，并说明了它在计算非绝热速率常数和超快光化学动力学中的准确性。

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Nonadiabatic Dynamics with the Mapping Approach to Surface Hopping (MASH).

The mapping approach to surface hopping (MASH) combines the rigor of quasiclassical mapping approaches with the pragmatism of surface hopping to obtain a practical trajectory-based method for simulating nonadiabatic dynamics in molecular systems. In this review, we outline the derivation of MASH, prove a number of important properties that ensure its reliability, and illustrate its accuracy for computing nonadiabatic rate constants as well as ultrafast photochemical dynamics.

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来源期刊

Annual review of physical chemistry 化学-物理化学

CiteScore

28.00

自引率

0.00%

发文量

期刊介绍： The Annual Review of Physical Chemistry has been published since 1950 and is a comprehensive resource for significant advancements in the field. It encompasses various sub-disciplines such as biophysical chemistry, chemical kinetics, colloids, electrochemistry, geochemistry and cosmochemistry, chemistry of the atmosphere and climate, laser chemistry and ultrafast processes, the liquid state, magnetic resonance, physical organic chemistry, polymers and macromolecules, and others.