Otsuka Takao, Nakai Hiromi
Department of Chemistry, School of Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
J Comput Chem. 2007 Apr 30;28(6):1137-44. doi: 10.1002/jcc.20599.
We propose a novel analysis method of ab initio molecular dynamics (AIMD) simulation using a continuous wavelet transform (c-WT) technique. The c-WT technique, one of the time-frequency signal analysis methods, provides a clear view of the dynamical information in time developments. Combined with the auto-correlation function of velocity by AIMD simulation, c-WT analysis enables us to well understand dynamical distribution, such as the vibrational properties following a change of electronic structure in a molecular system. As a practical application, AIMD simulation of core-excited BF(3) (B1s --> 2a(2) ('')) is illustrated. AIMD simulation leads to the change of vibrational motion as well as structural deformation by core-excitation. The c-WT analysis clarifies the relationship between structural deformation and the related significant vibrational modes in core-excitation within 50 fs.
我们提出了一种使用连续小波变换（c-WT）技术的从头算分子动力学（AIMD）模拟的新颖分析方法。c-WT技术是时频信号分析方法之一，能清晰呈现时间发展中的动力学信息。通过AIMD模拟结合速度自相关函数，c-WT分析使我们能够很好地理解动力学分布，比如分子系统中电子结构变化后的振动特性。作为实际应用，展示了对核心激发的BF(3)（B1s→2a(2)（''））的AIMD模拟。AIMD模拟导致了核心激发引起的振动运动变化以及结构变形。c-WT分析阐明了在50飞秒内核心激发中结构变形与相关重要振动模式之间的关系。
