Tight-binding bond order potential and forces for atomistic simulations

The formalism of a new bond order potential is described in detail, including very recent developments-most notably the implementation of a numerically stable recursive algorithm for obtaining the coefficients of the many-atom expansion, This tight-binding Green's function method is efficient, the computer time scaling linearly with number of atoms. Technical notes on the proof of the central results and on handling the integration of Green's functions are attached.