SELF-INTERACTION-CORRECTED DENSITY-FUNCTIONAL FORMALISM

被引：7
|
作者：
BIAGINI, M
机构：
[1] Dipartimento di Fisica, Università di Modena, I-41100 Modena
来源：
PHYSICAL REVIEW B | 1994年 / 49卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.49.2156
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In recent years the self-interaction-corrected (SIC) density-functional formalism has been applied to many physical systems. We discuss the Kohn-Sham-like SIC equations within the framework of the density-functional theory. We prove that in the SIC method the kinetic energy of the noninteracting electron gas T-0[n(up arrow), n(down arrow)] is evaluated erroneously. Since the kinetic energy is, in general, a large part of the total energy, this fact represents a crude approximation in the method and may lead to appreciable errors in the final results.
引用
收藏
页码：2156 / 2158
页数：3
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