Pseudopotentials plane waves-projector augmented waves: A primer

Xavier Gonze, Fabio Finocchi

Research output: Contribution to journalConference articlepeer-review

6 Citations (Scopus)

Abstract

We review the basic concepts underlying the use of plane wave basis sets for the implementation of Density Functional Theory, including pseudopotentials (norm-conserving or ultra-soft pseudopotentials), or their refinement, the projector-augmented wave method. Explicit plane wave expressions for the Hamiltonian and electronic energy based on norm-conserving pseudopotentials are presented.

Original languageEnglish
Pages (from-to)40-47
Number of pages8
JournalPhysica Scripta T
VolumeT109
DOIs
Publication statusPublished - 2004
Externally publishedYes
EventEXCITiNG Summer School: DFT Beyond the Ground State - Riksgransen, Sweden
Duration: 22 Jun 200330 Jun 2003

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