Correlated wave functions for the ground state of the atoms Li through Kr

The ground state of the atoms Li through Kr has been studied by using explicitly correlated wave functions along the variational Monte Carlo method. The variational wave function is the product of a Jastrow correlation factor, which accounts for dynamic correlations among the electrons, times a model function, which provides the correct properties of the exact wave function. The model wave function has been obtained within the parameterized optimized effective potential (POEP) framework. Some non-dynamic correlations due to near-degeneracy effects have been also considered for a number of atoms by means of a multiconfigurational model wave function.