期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 103, 期 3-4, 页码 346-348出版社
SPRINGER
DOI: 10.1007/s002149900021
关键词
density functional theory; exchange-correlation functional; fractional number of electrons; self interaction error; derivative discontinuity
This paper provides an overview of the title paper by Perdew, Parr, Levy and Balduz [Phys Rev Lett 49:1691 (1982)]. The title paper extended density functional theory to fractional electron number by an ensemble approach and proved that the energy is a series of straight lines interpolating its values at integer numbers of electrons, it also established that the highest-occupied exact Kohn-Sham orbital energy is the negative of the ionization energy, and showed that the exchange-correlation potential jumps by a constant as the number of electrons increases by an integer. These results are fundamental and continue to inspire developments in density functional theory.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据