A comparison of linear scaling tight-binding methods
- 1 May 1997
- journal article
- Published by IOP Publishing in Modelling and Simulation in Materials Science and Engineering
- Vol. 5 (3) , 199-222
- https://doi.org/10.1088/0965-0393/5/3/002
Abstract
Four linear scaling tight-binding methods (the density matrix method, bond order potentials, the global density of states method, and the Fermi operator expansion) are described and compared to show relative computational efficiency for a given accuracy. Various example systems are explored: an insulator (carbon in the diamond structure), a semiconductor (silicon), a transition metal (titanium) and a molecule (benzene). The density matrix method proves to be most efficient for systems with narrow features in their energy gaps, while recursion-based moments methods prove to be most efficient for metallic systems.Keywords
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