Efficient pseudopotentials for plane-wave calculations

N. Troullier and José Luís Martins
Phys. Rev. B 43, 1993 – Published 15 January 1991
PDFExport Citation

Abstract

We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that these pseudopotentials are extremely efficient for the cases where the plane-wave expansion has a slow convergence, in particular, for systems containing first-row elements, transition metals, and rare-earth elements. The wide applicability of the pseudopotentials are exemplified with plane-wave calculations for copper, zinc blende, diamond, α-quartz, rutile, and cerium.

  • Received 3 August 1990

DOI:https://doi.org/10.1103/PhysRevB.43.1993

©1991 American Physical Society

Authors & Affiliations

N. Troullier and José Luís Martins

  • Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, Minnesota 55455

References (Subscription Required)

Click to Expand
Issue

Vol. 43, Iss. 3 — 15 January 1991

Reuse & Permissions
Access Options

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
×