An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
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用于多原子系统非绝热分子动力学的动态表面跳跃程序 JADE：实现和应用
DOI：
10.1021/ct501106d
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发表时间：
2015-04-01
影响因子：
5.5
通讯作者：
Lan, Zhenggang
中科院分区：
文献类型：
--
作者：
Du, Likai;Lan, Zhenggang
非绝热动力学模拟已迅速成为理解复杂系统中超快光化学过程不可或缺的工具。在这里，我们展示了我们最近开发的动态非绝热动力学软件包 JADE，它允许研究人员在全原子水平上对多原子系统进行非绝热激发态动力学模拟。非绝热动力学基于 Tullys 表面跳跃方法。目前，支持多种电子结构方法（CIS、TDHF、TDDFT(RPA/TDA) 和 ADC(2)），特别是 TDDFT，旨在对中到大尺寸分子进行非绝热动力学。 JADE 包已与多种量子化学代码连接，包括 Turbomole、Gaussian 和 Gamess（美国）。为了考虑环境影响，朗之万动力学作为一种易于使用的方案被引入到标准表面跳跃动力学中。 JADE包主要用Fortran编写以提高数值性能，用Python编写以实现灵活的界面构建，旨在为光化学和光物理过程模拟领域提供开源、易于使用、模块化和直观的软件。为了说明 JADE 包的可能应用，我们介绍了各种多原子系统的激发态动力学应用，例如甲胺阳离子、富勒烯 (C-20)、对二甲基氨基苯甲腈 (DMABN) 及其伯氨基衍生物氨基苯甲腈 (ABN) 和 10-羟基苯并[h]喹啉 (10-HBQ)。
Nonadiabatic dynamics simulations have rapidly become an indispensable tool for understanding ultrafast photochemical processes in complex systems. Here, we present our recently developed on-the-fly nonadiabatic dynamics package, JADE, which allows researchers to perform nonadiabatic excited-state dynamics simulations of polyatomic systems at an all-atomic level. The nonadiabatic dynamics is based on Tullys surface-hopping approach. Currently, several electronic structure methods (CIS, TDHF, TDDFT(RPA/TDA), and ADC(2)) are supported, especially TDDFT, aiming at performing nonadiabatic dynamics on medium- to large-sized molecules. The JADE package has been interfaced with several quantum chemistry codes, including Turbomole, Gaussian, and Gamess (US). To consider environmental effects, the Langevin dynamics was introduced as an easy-to-use scheme into the standard surface-hopping dynamics. The JADE package is mainly written in Fortran for greater numerical performance and Python for flexible interface construction, with the intent of providing open-source, easy-to-use, well-modularized, and intuitive software in the field of simulations of photochemical and photophysical processes. To illustrate the possible applications of the JADE package, we present a few applications of excited-state dynamics for various polyatomic systems, such as the methaniminium cation, fullerene (C-20), p-dimethylaminobenzonitrile (DMABN) and its primary amino derivative aminobenzonitrile (ABN), and 10-hydroxybenzo[h]quinoline (10-HBQ).