Abstract
The minimal base of muffin-tin orbitals is transformed exactly into a tight-binding base. The linear transformations, the orbitals, and the Hamiltonian, overlap, and Green's function matrices are expressed in terms of one matrix, the canonical structure matrix . It vanishes beyond second-nearest neighbors and is tabulated. Tight-binding two-center forms with transfer integrals proportional to are derived.
- Received 18 July 1984
DOI:https://doi.org/10.1103/PhysRevLett.53.2571
©1984 American Physical Society