Convergence properties of apw wavefunctions and matrix elementsf

B. N. Harmoni, D. D. Koelling, A. J. Freeman

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The convergence properties of both apw wavefunctions and various matrix elements calculated from these wavefunctions have been studied using Cu and Gd metals as examples, We find that s-p-like states converge much faster than d-like states in local properties (eg the discontinuity in slope at the muffin-tin sphere radius); surprisingly however, even the d-like states converge rapidly for integrated properties (eg the charge density and optical matrix elements). We conclude that for the materials and matrix elements studied, there is no need to utilize methods involving the matching of basis function derivatives at the APW sphere boundary; and that matrix elements can converge faster than the energy eigenvalue using the wavefunctions from the standard apw method.

Original languageEnglish (US)
Pages (from-to)2294-2299
Number of pages6
JournalJournal of Physics C: Solid State Physics
Volume6
Issue number14
DOIs
StatePublished - Jul 23 1973

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Engineering(all)
  • Physics and Astronomy(all)

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