• Rapid Communication
  • Milestone

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt
Phys. Rev. B 41, 7892(R) – Published 15 April 1990
An article within the collection: Physical Review B 50th Anniversary Milestones
PDFExport Citation

Abstract

A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff radius fixed, even for large cutoff radii. Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced. The potentials have a separable form well suited for plane-wave solid-state calculations, and show promise for application to first-row and transition-metal systems.

  • Received 23 January 1990

DOI:https://doi.org/10.1103/PhysRevB.41.7892

©1990 American Physical Society

Collections

This article appears in the following collection:

Physical Review B 50th Anniversary Milestones

These Milestone studies represent lasting contributions to physics by way of reporting significant discoveries, initiating new areas of research, or substantially enhancing the conceptual tools for making progress in the burgeoning field of condensed matter physics.

Authors & Affiliations

David Vanderbilt

  • Department of Physics, Harvard University, Cambridge, Massachusetts 02138

References (Subscription Required)

Click to Expand
Issue

Vol. 41, Iss. 11 — 15 April 1990

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
×