Ab initio pseudopotentials for orbital-free density functionals

被引：44

作者：

Watson, S ^{[1
]}

Jesson, BJ ^{[1
]}

Carter, EA ^{[1
]}

Madden, PA ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

EUROPHYSICS LETTERS | 1998年 / 41卷 / 01期

关键词：

D O I：

10.1209/epl/i1998-00112-5

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A method for producing pseudopotentials from first principles for use with orbital-free density functionals is presented. In several metallic systems, the orbital-free approach reproduces the results of Kohn-Sham calculations with non-local pseudopotentials with considerably less computational effort.

引用

页码：37 / 42

页数：6

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