First-Principles Study of a Positron Immersed in an Electron Gas

N. D. Drummond, P. Lopez Rios, C. J. Pickard, R. J. Needs

Published 2010-02-25Version 1

Calculations of the relaxation energy, contact pair-correlation function, and annihilating-pair momentum density for a single positron immersed in a homogeneous electron gas are presented. We achieve an accurate description of the electron-positron correlation effects by working in the reference frame in which the positron is stationary and using a mean-field approach based on single-component density functional theory. Our positron relaxation energies and annihilation rates are similar to those from the best existing many-body calculations. Our annihilating-pair momentum densities are significantly different from previous data, and include a "tail" beyond the Fermi edge.