Bond-order potential based on the Lanczos basis

A general recursion method for tight-binding molecular dynamics simulations is described in terms of a bond-order potential based on the Lanczos basis. The simple recursive algorithm for calculating the band energy and the forces is intrinsically linear in the scaling of the computational efforts for large systems and very suitable for parallel computation. As a test of this method, constant energy molecular dynamics simulations are performed for carbon materials. The conserved total energy indicates that the forces are of good quality.