Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases

作者：Mitsuta Yuki; Yamanaka Shusuke^*; Saito Toru; Kawakami Takashi; Yamaguchi Kizashi; Okumura Mitsutaka; Nakamura Haruki

来源：Molecular Physics, 2016, 114(3-4): 380-388.

DOI：10.1080/00268976.2015.1076581

• Linear response function
• nearsightedness

We have investigated nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function to examine theoretical foundation of contemporary computational chemistry such as quantum mechanics/molecular mechanics methods. In this study, we introduce several nearsightedness-related indices to assess the magnitude of localisability of responses for one-dimensional finite model systems. We started from two electrons' systems, which are beyond the scope of the original concept of NEM, and increased the number of electrons (N) to a hundred electrons to analyse dependency of such indices on N. In the process of construction of the indices, we analysed the factors, because of which the magnitude of nonlocal parts of linear response functions becomes small, into several ones, and extracted purely the magnitude of propagation of responses.

• 出版日期2016-2-16