Muffin-tin orbitals of arbitrary order

By O. K. Andersen, T. Saha‐Dasgupta. 2000

285 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/a0a10a0d73e8fdfc03c65845f6da4e0c91eedcdf

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In Atomic and Molecular Physics, and Optics

In Electronic, Optical and Magnetic Materials

In Inorganic Chemistry

Citations in the corpus

Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “A form of Löwdin partitioning has been widely used in connection with the linear-muffin-tin-orbital (LMTO) method, particularly in its most recent formulation, the N th-order muffin-tin-orbital (NMTO) approach (Andersen and Saha-Dasgupta, 2000; Zurek et al., 2005).”
Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery (2015, methodology): “method [38]—can be used with both the cLDA and cRPA”
Half-metallic ferromagnets: From band structure to many-body effects (2007, background): “…eg orbitals (Korotin et al., 1998; Mazin et al., 1999; Schwarz, 1986; Sorantin and Schwarz, 1992), the analysis in the framework of NMTO technique (Andersen and Saha-Dasgupta, 2000; Zurek et al., 2005) shows that their interplay is important not only for the crystal-field splitting of t2g states,…”