Name
Title | ||
|---|---|---|
Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism |
Abstract | ||
|---|---|---|
The projector augmented wave (PAW) formalism developed by Blöchl [Phys. Rev. B 50 (1994) 17953] is an accurate and efficient pseudopotential-like scheme for electronic structure calculations within density functional theory and is now implemented in several electronic structure codes. Some of these codes use an implementation of the formalism developed by Kresse et al. [Phys. Rev. B 59 (1999) 1758] which differs slightly from the original Blöchl formalism and which can lead to different electronic structure results. In this paper, we analyze and illustrate the difference between the Blöchl and Kresse PAW formulations. |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1016/j.cpc.2010.07.036 | Computer Physics Communications |
Keywords | Field | DocType |
Projector Augmented Wave (PAW) Electronic structure codes | Electronic structure,Computer graphics (images),Mathematical analysis,Projector,Implementation,Computational science,Density functional theory,Formalism (philosophy),Mathematics,Projector augmented wave method | Journal |
Volume | Issue | ISSN |
181 | 11 | 0010-4655 |
Citations | PageRank | References |
2 | 0.88 | 1 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Marc Torrent | 1 | 42 | 6.61 |
| N.A.W. Holzwarth | 2 | 2 | 1.21 |
| François Jollet | 3 | 25 | 3.28 |
| David Harris | 4 | 2 | 0.88 |
| Nicholas Lepley | 5 | 2 | 0.88 |
| Xiao Xu | 6 | 2 | 0.88 |