标题： 分子非绝热动力学的基准测试路线图 显示英文标题

标题： Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

摘要： 模拟分子对光激发的耦合电子和核响应需要应用非绝热分子动力学。 然而，当面对特定的光物理或光化学问题时，从众多可用技术中选择最合适的理论方法并不是一项简单的任务。 缺乏系统的方法比较和对实际分子系统的严格测试进一步加剧了这一挑战。 缺乏全面的分子基准仍然是非绝热分子动力学领域发展的主要障碍。 2024年5月举行了一次CECAM研讨会，名为“标准化非绝热动力学：迈向共同基准”，以解决这个问题。 本文重点介绍了在定义非绝热动力学分子基准过程中识别出的关键挑战。 具体而言，本文概述了一些关于模拟所需基本组件的初步观察，并提出了一条旨在最终建立由社区驱动的标准化分子基准集的路线图。 显示英文摘要

摘要： Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.