MOMENTUM-SPACE FORMALISM FOR THE TOTAL ENERGY OF SOLIDS

被引：1346

作者：

IHM, J ^{[1
]}

ZUNGER, A ^{[1
]}

COHEN, ML ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 21期

关键词：

D O I：

10.1088/0022-3719/12/21/009

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A momentum-space formalism for calculating the total energy of solids is derived. This formalism is designed particularly for application with the self-consistent pseudopotential method. In the present formalism, the total energy is obtained through band-structure calculations without involving additional integrations. The Hellman-Feynman theorem is derived, as is a modified virial relation for the pseudopotential Hamiltonian which provides an alternative way of calculating forces and total energies.

引用

页码：4409 / 4422

页数：14

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