TOTAL-ENERGY CALCULATIONS FOR EXTREMELY LARGE CLUSTERS - THE RECURSIVE APPROACH

We present a computationally efficient scheme to evaluate the total energy of clusters that treats the nonlocality of bonding in very large systems, yet scales linearly with the number of atoms. The local electronic density of states and the corresponding band-structure energy, based on a Slater-Kloster parametrized Hamiltonian, is evaluated using the recursion technique. Other energy contributions are combined into pairwise repulsive energies. We demonstrate the utility of our approach by presenting total energies and densities of states for the different bulk forms of carbon.