Accession Number:

AD0659749

Title:

LCAO SECULAR DETERMINANT PROGRAM

Descriptive Note:

Technical rept.

Corporate Author:

MASSACHUSETTS INST OF TECH LEXINGTON LINCOLN LAB

Personal Author(s):

Report Date:

1967-07-12

Pagination or Media Count:

21.0

Abstract:

The report describes a computer program designed to set up the secular determinant arising from an energy band calculation in the LCAO Linear Combination of Atomic Orbitals approximation. The program determines which transfer integrals vanish, and which are related further, it computes the appropriate structure factor which contains the momentum dependence for each entry in the secular determinant. This program can handle arbitrary crystal symmetry, unit cells with many inequivalent atoms, interactions involving up to fourth-nearest neighbors, and a choice of s-, p-, andor d-orbitals on the various inequivalent atoms. The transfer integrals are left as parameters to be determined from the eigenvalues corresponding to special symmetry points in the Brillouin zone.

Subject Categories:

  • Computer Programming and Software
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity
  • Solid State Physics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE