A factorizable formulation of tight binding

DOI10.1016/0021-9991(89)90227-1MaRDI QIDQ1122971zbMATH OpenOpenAlexFDO

Authors Earl E. Lafon

Publication date 1989

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/0021-9991(89)90227-1

zbMATH Keywords

electronic band structure of crystalline materialsfactorizable formulationmulticenter integralsNumerical examplessupercell calculationstight binding

Mathematics Subject Classification ID

Partial differential equations of mathematical physics and other areas of application (35Q99) Applications to the sciences (65Z05) Statistical mechanics of crystals (82D25)

Review text

A factorized tight binding formulation is presented. This formalism employs a novel computational strategy which greatly reduces the computing time and the data to be stored. A family of programs has been developed. These programs are general in nature but are particularly suited for investigation of the electronic structure of surfaces and interfaces. Numerical examples are enclosed.

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Cites work

• Energy Band Structure of Copper
• scientific article; zbMATH DE number 4003342 (Why is no real title available?)
• Successive Approximations by the Rayleigh-Ritz Variation Method

Cited in

(3)

• A subroutine package for computing Green's functions of relaxed surfaces by the renormalization method
• scientific article; zbMATH DE number 784900 (Why is no real title available?)
• Tight-binding Hamiltonian from first-principles calculations

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