Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis

Molecules

Yuki Mitsuta²  Shusuke Yamanaka²  Kizashi Yamaguchi¹  Mitsutaka Okumura² 

[1] Institute for Nanoscience Design Center, Osaka University, Machikaneyama 1-3, Toyoanaka, Osaka 560-8531, Japan; E-Mail:;Graduate School of Science, Osaka University, Machikaneyama 1-1, Toyoanaka, Osaka 560-0043, Japan; E-Mails:

关键词: nearsightedness of electronic matter;    linear response function;    finite systems;   

DOI  :  10.3390/molecules190913358

来源: mdpi

【 摘 要 】

We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF, δρ(r)/δv(r′), decays rapidly for the distance, |r−r′|. This exemplifies that the principle suggested by Kohn and Prodan holds even for finite systems: the cause of NEM is destructive interference among electron density amplitudes. In addition, we examined double-well model systems, which have low-lying degenerate levels. In this case, there are two types of LRF: the cases of the half-filled and of full-filled in low-lying degenerate levels. The response for the former is delocalized, while that of the later is localized. These behaviors of model systems are discussed in relation to the molecular systems’ counterparts, H₂, He₂²⁺, and He₂ systems. We also see that NEM holds for the dissociated limit of H₂, of which the mechanism is similar to that of the insulating state of solids as suggested by Kohn. We also examined LRF of alanine tripeptide system as well as butane and butadiene molecules, showing that NEM of the polypeptide system is caused by sp₃ junctions at Cα atoms that prevent propagation of amplitudes of LRF, which is critically different from that of NEM for finite and infinite homogeneous systems.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.