Orbital constraints in the application of chemical pseudopotentials
- 15 July 1983
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 28 (2) , 1056-1060
- https://doi.org/10.1103/physrevb.28.1056
Abstract
We have developed a modification of Anderson's chemical pseudopotential (CP) which appears to be more useful in tight-binding analyses of energy bands. We have also shown that the Anderson CP implies symmetry constraints on the orbitals which, if ignored, can lead to serious errors, especially in low-symmetry systems.Keywords
This publication has 22 references indexed in Scilit:
- Electronic band structure of stishovite (tetragonal Si)Physical Review B, 1983
- The energy band structure of V2O5. II. Analysis of the theoretical results and comparison with experimental dataJournal of Physics C: Solid State Physics, 1980
- Density of states calculation for crystalline As and SbSolid State Communications, 1975
- Chemical pseudopotential approach to covalent bonding. II. Bond lengths and bond energies in diamond, silicon and graphiteJournal of Physics C: Solid State Physics, 1975
- A chemical pseudopotential approach to covalent bonding. IJournal of Physics C: Solid State Physics, 1975
- Approximation to the method of local orbitalsJournal of Physics B: Atomic and Molecular Physics, 1973
- Localized Orbitals for Molecular Quantum Theory. I. The Hückel TheoryPhysical Review B, 1969
- Self-Consistent Pseudopotentials and Ultralocalized Functions for Energy BandsPhysical Review Letters, 1968
- Orbital Theories of Electronic StructureThe Journal of Chemical Physics, 1962
- On the Solution of the Hartree-Fock Equation in Terms of Localized OrbitalsThe Journal of Chemical Physics, 1961