We are developing advanced interatomic potential forms suitable for metallic and covalent (and mixed metallic-covalent) materials. The approach is based on the semiempirical tight-binding method. For an N-atom system, an approximation based on moments of the tight-binding Hamiltonian allows overall computational scaling as O(N), rather than the usual third power of N that results from direct diagonalization. This method is discussed in detail in the following paper:
"Linear-scaling Tight Binding from a Truncated Moment Approach," A.F. Voter, J.D. Kress, and R.N. Silver, Phys. Rev. B. 53, 12733 (1996).
People in T-12 working on this project include: