Norm-Conserving Pseudopotentials

D. R. Hamann, M. Schlüter, and C. Chiang
Phys. Rev. Lett. 43, 1494 – Published 12 November 1979
PDFExport Citation

Abstract

A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius rc. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r>rc guaranteeing excellent transferability of the pseudopotentials.

  • Received 1 August 1979

DOI:https://doi.org/10.1103/PhysRevLett.43.1494

©1979 American Physical Society

Authors & Affiliations

D. R. Hamann, M. Schlüter, and C. Chiang

  • Bell Laboratories, Murray Hill, New Jersey 07974

References (Subscription Required)

Click to Expand
Issue

Vol. 43, Iss. 20 — 12 November 1979

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 Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×