Excited states of beryllium atom from explicitly correlated wave functions

Abstract

A study of the first excited states of beryllium atom starting from explicitly correlated wave functions is carried out. Several properties are obtained and discussed focusing on the analysis of the Hund's rules in terms of the single--particle and electron pair intracule and extracule densities. A systematic study of the differences on the electronic distributions of the singlet and triplet states is carried out. The trial wave function used to describe the different bound states consists of a generalized Jastrow-type correlation factor times a configuration interaction model wave function. This model wave function has been fixed by using a generalization of the optimized effective potential method to deal with multiconfiguration wave functions. The optimization of the wave function and the calculation of the different quantities is carried out by means of the Variational Monte Carlo method.