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 terms of the finite difference quotients and replaced by the derivatives. The present numerical algorithms are developed for one-, two- and three-dimensional simplexes, with the potential ability of handling simplexes with higher dimensions as well. As an example, the results of computation the simple cubic lattice GFʼs are presented. Program summary Program title: SimTet Catalogue identifier: AEKF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEKF_v1_0.html Program obtainable from: CPC Program Library, Queenʼs University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3176 No. of bytes in distributed program, including test data, etc.: 19 416 Distribution format: tar.gz Programming language: Fortran Computer: Any computer with a Fortran compiler Operating system: Unix, Linux, Windows RAM: 512 Mbytes Classification: 4.11, 7.3 Nature of problem: The integration of the Greenʼs function over the Brillouin zone appears in the computations of many physical quantities in solid-state physics. Solution method: The integral over the Brillouin zone is computed with the tetrahedron linear method. The complex weights are generated with the novel algebraic formulas free of apparent singularities and well suited for automatic computations. Running time: A few μsec per integral.
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