A TEST OF THE UTILITY OF PLANE-WAVES FOR THE STUDY OF MOLECULES FROM 1ST PRINCIPLES

被引：26

作者：

RAPPE, AM

JOANNOPOULOS, JD

BASH, PA

机构：

[1] FLORIDA STATE UNIV, DEPT CHEM, TALLAHASSEE, FL 32306 USA

[2] MIT, DEPT PHYS, CAMBRIDGE, MA 02139 USA

[3] MIT, DEPT CHEM, CAMBRIDGE, MA 02139 USA

[4] MIT, ELECTR RES LAB, CAMBRIDGE, MA 02139 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 16期

关键词：

D O I：

10.1021/ja00042a026

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper studies the applicability of a plane-wave basis set for density functional calculations of the properties of molecules from first principles. The main features of the plane-wave method are described, including pseudopotentials and supercells. The results for a number of small molecules are reported. The close agreement with experiment and with a standard method of quantum chemistry calculation indicates the promise which this method holds for chemical and biochemical first-principles computations.

引用

页码：6466 / 6469

页数：4

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