Abstract

A numerical approach to estimate the ground state energy of jellium systems is explored. In this approach, the space occupied by the system is gridded, with individual grid elements small enough that the electron density within an element is considered constant. The energy of an element is then a function (and not functional) of its electron density in a given environment and the total energy of the system is obtained by summing the contributions from all the elements. A self-consistent field procedure to optimize the grid densities is then carried out resulting in the ground state energy of the system. The method is tested for known atomic and jellium models to show its validity. This approach shows enough flexibility to handle the irregular jellium shapes.

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