联系振动动力学和局域电子结构：弛豫Si $_{87}$团簇动力学的局域分析
Linking Vibrational Dynamics to Local Electronic Structure: Local Analysis of Dynamics of the relaxed Si$_{87}$ Cluster
摘要：
本文提出了一个用对振动态密度分解振动态密度的灵活方案。该方案提供了网站振动态密度和对振动态密度之间的联系，使振动模式，特别是局域模式，可以方便地检查在给定的网站和那些在其相邻网站的振动之间的相关性。此外，在总能量振动光谱研究的框架内，该方案允许分析振动模式的电子起源。对弛豫Si $_{87}$团簇的振动动力学进行了实例研究，以证明该方案在分析振动模式性质方面的灵活性，特别是对于对称性降低或没有对称性的复杂系统。
英文摘要：
A flexible scheme for decomposing the vibrational density of states in terms of pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of states so that vibrational modes, in particular localized modes, can be conveniently examined in terms of the correlation between the vibration at a given site and those at its neighboring sites. Furthermore, within the framework of a total energy vibrational spectrum study, this scheme allows the analysis of vibrational modes in terms of their electronic origin. A case study of the vibrational dynamics of the relaxed Si$_{87}$ cluster is carried out to demonstrate the flexibility of the scheme in analyzing the properties of vibrational modes, particularly for complex systems with reduced or no symmetry.
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