Developments in Localized Pseudopotential Methods
In his recent Buckley Prize lecture, J. C. Phillips showed a slide (Fig. 1) in which he compared the actual usage of, as opposed to the purely theoretical interest in, various electronic structure methods in the band theory of solids. In this slide pseudopotentials and the APW method heavily outweighed all others, and in the upper right-hand corner was a tiny square representing LCAO. If Jim had, however, been interested in comparing the total number of electronic structure calculations without limiting himself to solids, all other methods would have paled in comparison to LCAO. At least half of all LCAO calculations are Huckel theory ones. In terms of the practical application of quantum theory to real electronic structures, then, one must submit that the Huckel theory and other rather crude LCAO concepts are by far the most successful. It is reasonable to suppose that most of this success must be accounted for by the fact that these methods really work.
KeywordsSecular Equation Local Bonding Wannier Function Band Theory Electronic Structure Method
Unable to display preview. Download preview PDF.
- 2.T. L. Gilbert, in Molecular Orbitals, a Tribute to Mulliken, ( Pullman and Lowdin, eds.) Academic Press, N.Y., (1964).Google Scholar
- 6.J. D. Weeks, P. W. Anderson and A. G. H. Davidson, to be published.Google Scholar
- 10.G. G. Hall, Phil. Mag. 43, 338 (1952).Google Scholar
- 11.A. B. Kunz, Jr., J. Phys. C. 3, 1542 (1970); Phys. Rev. 132, 5015 (1970); and Ref. (57).Google Scholar
- 12.F. M. Mueller, Phys. Rev. 151, 557 (1956).Google Scholar
- 13.D. Pettifor, J. Phys. C. 3, 366 (1970); J. Phys. C. 2, 1051 (1969).Google Scholar