Confinement and the CLOPW method


Bekker, H.G. and Wijers, C.M.J. and Christensen, N.E. (1996) Confinement and the CLOPW method. Physica B: Condensed Matter, 217 (3-4). pp. 193-206. ISSN 0921-4526

open access
Abstract:Plane waves and Confined Localized Orbitals have been used to construct a new mixed basis for electronic structure calculations. Confinement is a mathematical transformation which smoothly suppresses the tails of the atomic orbitals. This eliminates multicentre integrals in the expressions for the matrix elements. Using self-consistent potentials supplied by the linear muffin tin orbital method (LMTO) we have calculated the bulk band structures of Al, Si, Cu, and LiH to a degree of accuracy comparable with the results given by the LMTO calculations. The basis functions are energy independent so the full solution is obtained without invoking any kind of linearization scheme.
Item Type:Article
Copyright:© 1996 Elsevier Science
Research Group:
Link to this item:
Official URL:
Export this item as:BibTeX
HTML Citation
Reference Manager


Repository Staff Only: item control page

Metis ID: 128925