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Pseudopotential for the electron-electron interaction


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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.

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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.