EFFICIENT LINEAR SCALING ALGORITHM FOR TIGHT-BINDING MOLECULAR-DYNAMICS

A novel formulation for tight-binding total energy calculations and ti ght-binding molecular dynamics, which scales linearly with the size of the system, is presented. The linear complexity allows us to treat sy stems of very large size and the algorithm is already faster than the best implementation of classical diagonalization for systems of 64 ato ms. In addition, it is naturally parallelizable and it permits us ther efore to perform molecular dynamics simulations of systems of unpreced ented size. Finite electronic temperatures can also be taken into acco unt. We illustrate this method by investigating structural and dynamic al properties of solid and liquid carbon at different densities.