用于非绝热激发态分子动力学模拟的 NEXMD v2.0 软件包,Journal of Chemical Theory and Computation

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用于非绝热激发态分子动力学模拟的 NEXMD v2.0 软件包
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2023-07-28 , DOI: 10.1021/acs.jctc.3c00583
Victor M Freixas ₁ , Walter Malone ₂ , Xinyang Li ₃ , Huajing Song ₃ , Hassiel Negrin-Yuvero ₄ , Royle Pérez-Castillo ₄ , Alexander White ₃ , Tammie R Gibson ₃ , Dmitry V Makhov _{5,

6} , Dmitrii V Shalashilin ₅ , Yu Zhang ₃ , Nikita Fedik ₃ , Maksim Kulichenko ₃ , Richard Messerly ₃ , Luke Nambi Mohanam ₇ , Sahar Sharifzadeh ₇ , Adolfo Bastida ₈ , Shaul Mukamel ₁ , Sebastian Fernandez-Alberti ₄ , Sergei Tretiak ₃

Affiliation

我们推出 NEXMD 2.0 版，这是 NEXMD（非绝热激发态分子动力学）软件包的第二个版本。在各种新功能中，NEXMD v2.0 结合了两种混合量子经典动力学方法的新实现，即 Ehrenfest 动力学 (EHR) 和用于多配置 Ehrenfest 量子动力学的 Ab-Initio 多重克隆采样技术（MCE-AIMC 或简称AIMC），这是先前实现的轨迹表面跳跃（TSH）方法的替代选项。为了说明这些方法，我们概述了在同一 NEXMD 框架中实现的这三种混合量子经典动力学方法的直接比较，讨论了它们的弱点和优点，并使用聚苯乙烯树枝状聚合物构建块的建模光动力学作为代表性示例。我们还描述了 NEXMD v2.0 框架中新实现的基态和激发态的扩展简正模分析和约束，从而可以对电子振动动力学中涉及的主要振动运动进行更深入的分析。总体而言，NEXMD v2.0 将 NEXMD 的应用范围扩展到更多种类的多发色团有机分子和涉及量子相干性以及电子激发态与核速度之间的持久耦合的光物理过程。

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NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the Ab-Initio Multiple Cloning sampling technique for Multiconfigurational Ehrenfest quantum dynamics (MCE-AIMC or simply AIMC), which are alternative options to the previously implemented trajectory surface hopping (TSH) method. To illustrate these methodologies, we outline a direct comparison of these three hybrid quantum-classical dynamics methods as implemented in the same NEXMD framework, discussing their weaknesses and strengths, using the modeled photodynamics of a polyphenylene ethylene dendrimer building block as a representative example. We also describe the expanded normal-mode analysis and constraints for both the ground and excited states, newly implemented in the NEXMD v2.0 framework, which allow for a deeper analysis of the main vibrational motions involved in vibronic dynamics. Overall, NEXMD v2.0 expands the range of applications of NEXMD to a larger variety of multichromophore organic molecules and photophysical processes involving quantum coherences and persistent couplings between electronic excited states and nuclear velocity.

更新日期：2023-07-28

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