Muffin-tin orbitals of arbitrary order

2000/10/30 by O. K. Andersen, Tanusri Saha‐Dasgupta, T. Saha-Dasgupta · 12 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic orbital #Basis set #Crystal Structures and Properties #Density functional theory #Generalization #Hamiltonian (control theory) #Inorganic Chemistry and Materials #Linear combination of atomic orbitals #Mathematical analysis #Mathematics #Molecular orbital #Molecule #Physics #Quantum mechanics #Resolvent #Slater-type orbital #cond-mat

paper · pdf · doi:10.1103/physrevb.62.r16219

published as Phys. Rev. B62, R16219 (2000) · Revtex and 3 eps figures. Accepted for Phys. Rev. B

arxiv created 2000/10/30 · openalex publication_date 2000/12/15 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and overlap matrices, are specified by the values on the energy mesh of the screened resolvent and its first energy derivative. These orbitals are a generalization of the third-generation linear muffin-tin orbitals and should be useful for electronic-structure calculations in general.

Citations

• TheGWmethod

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