Pseudopotential for the electron-electron interaction


Change log
Authors
Lloyd-Williams, JH 
Needs, RJ 
Conduit, GJ 
Abstract

We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb interaction, and recovers the analytical solution for two electrons in a parabolic trap. A case study for the homogeneous electron gas using the diffusion Monte Carlo and configuration interaction methods recovers highly accurate values for the ground state energy, and the smoother potential reduces the computational cost by a factor of ~30. Finally, we demonstrate the use of the pseudopotential to study isolated lithium and beryllium atoms.

Description
Keywords
cond-mat.str-el, cond-mat.str-el, physics.chem-ph
Journal Title
Physical Review B - Condensed Matter and Materials Physics
Conference Name
Journal ISSN
1098-0121
1550-235X
Volume Title
92
Publisher
American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/K037870/1)
Engineering and Physical Sciences Research Council (EP/F032773/1)
GJC acknowledges the financial support of the Royal Society and Gonville & Caius College.