A recently proposed approach for extracting band structures from finite-cluster calculations is improved so that (avoided) band crossings can be handled and the problems related to so-called doublings and holes are reduced. In particular, we demonstrate how the method can be combined with the elongation method for the finite-system calculations and apply it to extracting band structures for polymers from oligomer calculations. As illustrations of the approach we discuss a chain of water molecules, polyacetylene, polyethylene, and a BN nanotube without and with an impurity.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry