Tight-Binding Methods

Abstract

Despite recent major developments in algorithms and computer hardware, the simulation of large systems of particles by ab initio methods is still limited to about a few hundred particles. For treating larger systems by molecular dynamics, one can use either tight-binding (TB) or classical molecular-dynamics methods. The TB method has the advantage of being quantum mechanical; therefore one has, in addition to its higher accuracy, information about the electronic structure of the system. In the field of quantum chemistry, other semi-empirical methods, such as MNDO (modified neglect of differential overlap), also exist. These are, in their nature, very similar to Hartree—Fock methods, but the computations of the Hamiltonian and overlap matrix elements are based on semi-empirical formulae.