Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets

Fabien Tran*, Jan Kuneš, Pavel Novák, Peter Blaha, Laurence D. Marks, Karlheinz Schwarz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

Within the linearized augmented plane-wave method for electronic structure calculations, a force expression was derived for such exchange-correlation energy functionals that lead to orbital-dependent potentials (e.g., LDA + U or hybrid methods). The forces were implemented into the WIEN2k code and were tested on systems containing strongly correlated d and f electrons. The results show that the expression leads to accurate atomic forces.

Original languageEnglish (US)
Pages (from-to)784-790
Number of pages7
JournalComputer Physics Communications
Volume179
Issue number11
DOIs
StatePublished - Dec 1 2008

Keywords

  • Computational materials science
  • Density functional theory
  • Forces
  • Strongly correlated materials
  • Structure optimization

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets'. Together they form a unique fingerprint.

Cite this