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代码是由布勒赫（Blöchl）提出的投影缀加波（Projector Augmented Wave, PAW）方法的平面波实现，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，包括结构几何优化以及玻恩-奥本海默近似（Born–Oppenheimer approximation）框架下的分子动力学模拟。

程序名称：pwpaw
目录编号：ADNP_v1_0

【问题属性】
布勒赫提出的投影缀加波（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（pseudopotential）方法与全电子途径的诸多优良特性。pwpaw程序可求解周期性体系的单电子本征函数与本征值，并可选择性地对原胞内的原子位置进行结构优化或开展分子动力学模拟。

曼德利数据（Mendeley Data）中《计算机物理通讯》（Computer Physics Communications, CPC）库收录的该程序版本：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维护的CPC程序库（1969-2019）