Tight-binding molecular dynamics of silicon clusters, 1997

Tight-binding molecular dynamics is a semi-empirical method that has been used successfully in describing the properites of covalent-bonded semiconductor materials. This approach is based on the semi-empirical tight-binding model for electronic effects (quantum mechanical) and classical molecular dynamics for atoms (classical). This work focuses on a system- aticalreview and a specific implementation of the tight-binding molecular dynamics method, using recently developed molecular dynamic simulated annealing (Car-Parrinello) and density-matrix renormalization algorithm. The above methods scales as N2 and N, respectively, in comparison with the standard diagonalization method that scales as N3, where N is the numbers of atoms in the system. These algorithms are tested on silicon clusters. Silicon is an important material widely used in electronic technology. The study of the electronic properties of the silicon clusters provides useful test of the tight-binding algo-rithms, specifically the calculation of the forces from tight-binding quantum mechanics.