Generalized norm-conserving pseudopotentials

D. R. Hamann
Phys. Rev. B 40, 2980 – Published 15 August 1989
PDFExport Citation


A method is introduced for computing norm-conserving pseudopotentials from all-electron atom potentials at arbitrary energies, rather than at bound-state energies only, as in existing methods. This is shown to introduce considerable additional flexibility and convenience in constructing these potentials, and in dealing with certain ‘‘problem’’ atoms. As an example of such a case, pseudopotential and all-electron calculations of the electronic structure and structural energy of bulk BaSe are compared.

  • Received 16 March 1989


©1989 American Physical Society

Authors & Affiliations

D. R. Hamann

  • AT&T Bell Laboratories, 600 Mountain Avenue, Murray Hill, New Jersey 07974

References (Subscription Required)

Click to Expand

Vol. 40, Iss. 5 — 15 August 1989

Reuse & Permissions
Access Options
Physics Next Workshops
March 20, 2017

The American Physical Society is initiating a new series of international workshops. These Physics Next workshops will be aimed at fostering new and emerging areas of physics research, focusing on topics that straddle traditional subject boundaries and are starting to “emerge from the noise.”

The first workshop is titled “Physics Next: Materials Design and Discovery,” and will take place on May 15 -17, 2017. More information.

Authorization Required




Sign up to receive regular email alerts from Physical Review B

Log In



Article Lookup

Paste a citation or DOI

Enter a citation