赝势方法在凝聚态物质中的应用

Warren E. Pickett
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引用次数: 664

摘要

从经验确定的筛选伪势到自一致的从头筛选伪势的推广导致了该方法在固态应用中的广泛使用。本文从密度泛函理论的形式基础入手,对该方法进行了评述。给出了求解单粒子方程和计算能量密度泛函表达式的算法。特别注意到迭代的发展到自洽,以及能量的变分性质的含义。一个广泛的列表给出了广泛的应用范围的自洽伪势方法来描述凝聚态系统的性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Pseudopotential methods in condensed matter applications

The generalization from empirically determined screened pseudopotentials to self-consistently screened ab initio pseudopotentials had led to widespread use of the method in solid state applications. The method is reviewed here, beginning with the formal basis in density functional theory. Algorithms for solving the one-particle equations and evaluating the density functional expression for the energy are presented. Special attention is given to the developments in iteration to self-consistency, and to the implications of the variational nature of the energy. An extensive list is given of the broad range of applications of the self-consistent pseudopotential method for describing properties of condensed matter systems.

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