Density-matrix formulation of ab initio methods of ...
May 1, 1989 - majority of the ab initio methods employed in atomic and molecular quantum mechanics fall into the first group. The second group consists of those techniques derived ... nucleus and Za its charge. The total energy is given by the expectation value of the Hamiltonian3. E=S,DJ(Xi\fi \Xj )+12 DJHXtXk \Ð\XjX¡ ...
