An algebraic formulation and implementation of the tetrahedron linear method for the Brillouin zone integration of spectral functions

Published: 1 February 2012| Version 1 | DOI: 10.17632/hdyjb9vd4s.1
S. Kaprzyk


Abstract A package of FORTRAN subroutines is provided for the Brillouin zone (BZ) integration of the Greenʼs functions (GF) and spectral functions. The relevant weighting factors at sampling points in the BZ are evaluated to high precision with the help of the formulas for both the real and imaginary parts. The analytical properties of implemented expressions are discussed, and their range of validity is determined. The limiting cases when values at the tetrahedron corners coincide are worked out in t... Title of program: SimTet Catalogue Id: AEKF_v1_0 Nature of problem The integration of the Green's function over the Brillouin zone appears in the computations of many physical quantities in solid-state physics. Versions of this program held in the CPC repository in Mendeley Data AEKF_v1_0; SimTet; 10.1016/j.cpc.2011.08.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics, Computational Method