用从头算晶体轨道自洽法对无限Li链的计算——探讨蛋白质的半导性

用从头算晶体轨道自洽法对无限Li链的计算——探讨蛋白质的半导性 SEMICONDUCTIVE PROPERTIES OF PROTEINS BY CO-SCF 姚新民 Yao Xinmin 1 first-author 李晓春 Li Xiaochun 1 吴定国 Wu Dingguo 1 张少平 Zhang Xiaoping 1 武汉大学物理系 武汉大学物理系 Department of physics, Wuhan University Department of physics, Wuhan University 蛋白质是多聚物,具有-CO-NH重复结构,其特性可用从头算的晶体轨道自洽（CO-SCF）法进行研究,但受计算量制约。本文对无限Li链计算的能带结构以及内层电子的能带特征,对探讨蛋白质的半导性有一定启迪作用。另外,这一计算结果直接构成Green函数法计算的初始信息。 Proteins are polyploids with repetitive structure of -CO-NH. They can be studied by CO—SCF; but direct calculation is limited by computer capacity. In this paper, calculation is made by using the infinite Li-chain, With impurity. The disagreement between experimental results and the former calculations may be due to impurity energy bands. 蛋白质能带结构 CO-SCF法 无限Li链 晶体 多聚物 多肽链 protein energy band structure CO-SCF infinite Li-chain crystal polyploid polypetide 1990-04-01 2021-04-01 4