منابع مشابه
Muffin Tin Orbitals of Arbitrary Order
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 ...
متن کامل0 Muffin Tin Orbitals of Arbitrary Order
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 ...
متن کاملThird-generation muffin-tin orbitals
By the example of sp-bonded semiconductors, we illustrate what 3rd-generation muffintin orbitals (MTOs) are. We demonstrate that they can be downfolded to smaller and smaller basis sets: spd, sp, and bond orbitals. For isolated bands, it is possible to generate Wannier functions a priori. Also for bands, which overlap other bands, Wannierlike MTOs can be generated a priori. Hence, MTOs have a u...
متن کاملThe Overlapping Muffin-Tin Approximation
We present the formalism and demonstrate the use of the overlapping muffin-tin approximation. This fits a full potential to a superposition of spherically symmetric short-ranged potential wells plus a constant. For one-electron potentials of this form, the standard multiple-scattering methods can solve Schrödingers’ equation correctly to 1st order in the potential overlap. Choosing an augmented...
متن کاملMuffin-tin potentials in EXAFS analysis.
Muffin-tin potentials are the standard tool for calculating the potential surface of a cluster of atoms for use in the analysis of extended X-ray absorption fine-structure (EXAFS) data. The set of Cartesian coordinates used to define the positions of atoms in the cluster and to calculate the muffin-tin potentials is commonly also used to enumerate the scattering paths used in the EXAFS data ana...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2000
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.62.r16219