Muffin-tin orbitals of arbitrary order
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- 15 December 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 62 (24) , R16219-R16222
- https://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.Keywords
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