GROUND-STATE ENERGY ESTIMATION OF JELLIUM SYSTEMS BY SPATIAL GRIDDING

A numerical approach to estimate the ground state energy of jellium sy stems is explored. In this approach, the space occupied by the system is gridded, with individual grid elements small enough that the electr on density within an element is considered constant. The energy of an element is then a function (and not functional) of its electron densit y in a given environment and the total energy of the system is obtaine d by summing the contributions from all the elements. A self-consisten t field procedure to optimize the grid densities is then carried out r esulting in the ground state energy of the system. The method is teste d for known atomic and jellium models to show its validity. This appro ach shows enough flexibility to handle the irregular jellium shapes.