NORM-CONSERVING PSEUDOPOTENTIALS

被引：3582

作者：

HAMANN, DR

SCHLUTER, M

CHIANG, C

机构：

[1] Bell Laboratories

来源：

PHYSICAL REVIEW LETTERS | 1979年 / 43卷 / 20期

关键词：

D O I：

10.1103/PhysRevLett.43.1494

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius rc. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r>rc guaranteeing excellent transferability of the pseudopotentials. © 1979 The American Physical Society.

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页码：1494 / 1497

页数：4

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