Pseudopotential for the electron-electron interaction

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.

References in corpus (6)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
• Relativistic, QED, and finite nuclear mass corrections for low-lying states of Li and Be${}^{+}$
• High-fidelity pseudopotentials for the contact interaction

Cited by in corpus (9)

• Simulation and understanding of quantum crystals
• Variational and Diffusion Quantum Monte Carlo Calculations with the CASINO Code
• Effective-range dependence of resonant Fermi gases
• Models and corrections: range separation for electronic interaction -- lessons from density functional theory
• Effective-range dependence of two-dimensional Fermi gases
• Pseudopotential for the 2D contact interaction
• Jastrow correlation factor for periodic systems
• Pseudopotentials for an ultracold dipolar gas
• Stochastic nodal surfaces in quantum Monte Carlo calculations