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

Published: 15-04-2001| Version 1 | DOI: 10.17632/px4kggsfh4.1
A.R. Tackett,
Natalie Holzwarth,
G.E. Matthews


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)