Nano molecular modeling method

A method for modeling a system including a group of atoms and an open environment comprising other atoms, the group of atoms interacting with the open environment, whereby the group of atoms and an interaction thereof with the open environment are defined by Hamiltonian matrices and overlap matrices, matrix elements of the matrices being obtained by a tight-binding (TB) fitting of system parameters to a first principles atomistic model based on density functional theory (DFT) with a non-equilibrium density distribution.