Mixed ultrasoft/norm-conserved pseudopotential scheme

K. Stokbro
Phys. Rev. B 53, 6869 – Published 15 March 1996
PDFExport Citation

Abstract

A variant of the Vanderbilt ultrasoft pseudopotential scheme, where the norm conservation is released for only one or a few angular channels, is presented. Within this scheme some difficulties of the truly ultrasoft pseudopotentials are overcome without sacrificing the pseudopotential softness. (i) Ghost states are easily avoided without including semicore shells. (ii) The ultrasoft pseudo-charge-augmentation functions can be made softer. (iii) The number of nonlocal operators is reduced. The scheme will be most useful for transition metals, and the feasibility and accuracy of the scheme is demonstrated for the 4d transition-metal rhodium. © 1996 The American Physical Society.

  • Received 12 October 1995

DOI:https://doi.org/10.1103/PhysRevB.53.6869

©1996 American Physical Society

Authors & Affiliations

K. Stokbro

  • Scuola Internazionale Superiore di Studi Avanzati, via Beirut 4, I-34014 Trieste, Italy
  • Mikroelektronik Centret, Danmarks Tekniske Universitet, Bygning 345o/, DK-2800 Lyngby, Denmark

References (Subscription Required)

Click to Expand
Issue

Vol. 53, Iss. 11 — 15 March 1996

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×