Correcting models with long-range electron interaction using generalized cusp conditions

Abstract

Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range $\mathrm{erfc}(\mu r)/r$ approximation are explored. It is demonstrated that the results can be dramatically improved and the range of $\mu$ giving energies within chemical accuracy limits significantly extended, if the generalized cusp conditions are used to represent the wave function at small $r$. The numerical results for two-electron harmonium are presented and discussed.

References in corpus (5)

• Local-spin-density functional for multideterminant density functional theory
• Approaching Chemical Accuracy with Quantum Monte Carlo
• Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
• Models and corrections: range separation for electronic interaction -- lessons from density functional theory
• Two-particle coalescence conditions revisited

Cited by in corpus (3)

• Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement
• Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
• Erfonium: A Hooke Atom with Soft Interaction Potential