A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

Abstract
The pwpaw code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blöchl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born–Oppenheimer approximation.

Title of program: pwpaw
Catalogue Id: ADNP_v1_0

Nature of problem
The projector augmented wave (PAW) method, developed by Blochl, is a very powerful tool for performing electronic structure calculations in the framework of density functional theory, combining some of the best features of pseudopotential and all-electron approaches. The pwpaw program finds the one-electron eigenfunctions and eigenvalues for a periodic system, and optionally optimizes or performs molecular dynamics on the atomic positions within the unit cell.

Versions of this program held in the CPC repository in Mendeley Data
ADNP_v1_0; pwpaw; 10.1016/S0010-4655(00)00241-1

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
pwpaw代码是由Blöchl开发的投影缀加波（Projector Augmented Wave，PAW）方法的平面波实现版本，用于密度泛函理论（density functional theory）框架下的电子结构计算。除可对周期性固体的电子结构开展自洽计算外，该程序还具备多项其他功能，包括在玻恩-奥本海默近似（Born–Oppenheimer approximation）下进行结构几何优化与分子动力学模拟。

程序名称：pwpaw
目录编号：ADNP_v1_0

问题属性
由Blochl开发的投影缀加波（PAW）方法是密度泛函理论框架下开展电子结构计算的强有力工具，融合了赝势方法与全电子方法的诸多优势。pwpaw程序可求解周期性体系的单电子本征函数与本征值，并可选择性地对晶胞内的原子位置进行几何优化或开展分子动力学模拟。

存储于Mendeley数据集中CPC库的该程序版本：ADNP_v1_0；pwpaw；10.1016/S0010-4655(00)00241-1

本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019年）