Optimally smooth norm-conserving pseudopotentials

David Vanderbilt
Phys. Rev. B 32, 8412 – Published 15 December 1985
PDFExport Citation

Abstract

Modern norm-conserving pseudopotentials are constructed to satisfy a set of criteria for the matching of pseudo- and all-electron eigenvalues and wave functions. In practice, it is also desirable that they be as smooth as possible, so that their reciprocal-space representation decays as quickly as possible. To this end, a simple modification of a standard pseudopotential generation scheme is developed. The new, smoother potentials are shown to decay significantly faster in reciprocal space, with no loss of transferability.

  • Received 13 September 1985

DOI:https://doi.org/10.1103/PhysRevB.32.8412

©1985 American Physical Society

Authors & Affiliations

David Vanderbilt

  • Lyman Laboratory of Physics, Harvard University, Cambridge, Massachusetts 02138

References (Subscription Required)

Click to Expand
Issue

Vol. 32, Iss. 12 — 15 December 1985

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
×