A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I:: atompaw for generating atom-centered functions

被引：388

作者：

Holzwarth, NAW ^{[1
]}

Tackett, AR

Matthews, GE

机构：

[1] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA

[2] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2001年 / 135卷 / 03期

基金：

美国国家科学基金会;

关键词：

electronic structure calculations; density functional calculation; local density approximation; Projector Augmented Wave method; PAW; calculational methods;

D O I：

10.1016/S0010-4655(00)00244-7

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The computer program atompaw generates projector and basis functions which are needed for performing electronic structure calculations based on the Projector Augmented Wave (PAW) method. The program is applicable to materials throughout the periodic table. For each element, the user inputs the atomic number, the electronic configuration, a choice of basis functions, and an augmentation radius. The program produces an output file containing the projector and basis functions and the corresponding matrix elements in a form which can be read be the pwpaw PAW code. Additional data files are also produced which can be used to help evaluate the accuracy and efficiency of the generated functions. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：329 / 347

页数：19

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