The on-the-fly surface-hopping program system NEWTON-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
The on-the-fly surface-hopping program system NEWTON-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
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DOI：
10.1016/j.jphotochem.2006.12.008
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发表时间：
2007-08-15
影响因子：
4.3
通讯作者：
Lischka, Hans
中科院分区：
文献类型：
--
作者：
Barbatti, Mario;Granucci, Giovanni;Lischka, Hans
超快现象在光化学和光生物学中的重要性使得动力学模拟成为这些领域的重要方法。在这项工作中，我们提出了NEWTON-X程序包包含一个新的实现直接动力学方法进行绝热（伯恩奥本海默）和非绝热模拟。非绝热动力学是基于Tully的表面跳跃方法。该程序的开发目的是（1）创建一个灵活的工具，用于与众多第三方电子结构程序包连接，（2）为激发态动力学模拟提供最常见的选项。基准计算上的非绝热动力学的methaniminium，butatriene和aceteniminium阳离子。对甲亚胺阳离子和吡嗪的紫外吸收光谱进行了模拟。(c)2006 Elsevier B. V.保留所有权利。
The great importance of ultrafast phenomena in photochemistry and photobiology has made dynamics simulations an essential methodology in these areas. In this work, we present the NEWTON-X program package containing a new implementation of a direct dynamics approach to perform adiabatic (Born-Oppenheimer) and nonadiabatic Simulations. The nonadiabatic dynamics is based on Tully's surface hopping approach. The program has been developed with the aim of (1) to create a flexible tool to be used in connection with a multitude of third-party electronic-structure program packages and (2) to provide the most common options for excited-state dynamics simulations. Benchmark calculations on the nonadiabatic dynamics are presented for the methaniminium, butatriene and pentadieniminium cations. The simulation of UV absorption spectra is presented for the methaniminium cation and pyrazine. (c) 2006 Elsevier B.V. All rights reserved.