A size-consistent multi-state mapping approach to surface hopping.

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2024-06-28 DOI:10.1063/5.0208575

Joseph E Lawrence, Jonathan R Mannouch, Jeremy O Richardson

引用次数: 0

Abstract

We develop a multi-state generalization of the recently proposed mapping approach to surface hopping (MASH) for the simulation of electronically nonadiabatic dynamics. This new approach extends the original MASH method to be able to treat systems with more than two electronic states. It differs from previous approaches in that it is size consistent and rigorously recovers the original two-state MASH in the appropriate limits. We demonstrate the accuracy of the method by applying it to a series of model systems for which exact benchmark results are available, and we find that the method is well suited to the simulation of photochemical relaxation processes.

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表面跳跃的尺寸一致多态映射法

我们对最近提出的表面跳跃映射法（MASH）进行了多态推广，以模拟电子非绝热动力学。这种新方法扩展了原始的 MASH 方法，使其能够处理具有两个以上电子状态的系统。它与以往方法的不同之处在于，它大小一致，并在适当的限度内严格恢复了原始的双态 MASH。我们将该方法应用于一系列有精确基准结果的模型系统，证明了该方法的准确性，并发现该方法非常适合模拟光化学弛豫过程。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Physics 物理-物理：原子、分子和化学物理

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.