Muffin-tin orbitals of arbitrary order

Andersen, O. K. ; Saha-Dasgupta, T. (2000) Muffin-tin orbitals of arbitrary order Physical Review B: Condensed Matter and Materials Physics, 62 (24). R16219-R16222. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v62/i24/pR16219_1

Related URL: http://dx.doi.org/10.1103/PhysRevB.62.R16219

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.

Item Type:Article
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ID Code:65123
Deposited On:15 Oct 2011 11:52
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