Completely orthonormalised symmetry-adapted atomic orbitals for solid state calculations
- 20 January 1984
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 17 (2) , 249-252
- https://doi.org/10.1088/0022-3719/17/2/012
Abstract
A general orthonormalisation procedure preserving the symmetry of the atomic orbitals is derived using the methods of Lowdin (1950), des Cloizeaux (1964) and Kohn (1973) as the starting point.Keywords
This publication has 18 references indexed in Scilit:
- Construction of orthonormal local orbitals and application to zinc-blende semiconductorsPhysical Review B, 1982
- Electronic Structure from the Point of View of the Local Atomic EnvironmentPublished by Elsevier ,1980
- Variational procedure for symmetry-adapted Wannier functionsJournal of Physics C: Solid State Physics, 1979
- Construction of Wannier Functions and Applications to Energy BandsPhysical Review B, 1973
- On the Nonorthogonality ProblemPublished by Elsevier ,1970
- Analytical Properties of-Dimensional Energy Bands and Wannier FunctionsPhysical Review B, 1964
- Orthogonal Orbitals and Generalized Wannier FunctionsPhysical Review B, 1963
- Quantum theory of cohesive properties of solidsAdvances in Physics, 1956
- Localized Functions in Molecules and CrystalsPhysical Review B, 1953
- On the Non-Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and CrystalsThe Journal of Chemical Physics, 1950