Determination of simple correlated wave functions for few-electron systems using a Jastrow factor

Journal Article · Sun Jan 15 04:00:00 EST 2006 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.73.0· OSTI ID:20786702

Umezawa, N; Sarsa, A; Le Sech, C; Chikyow, T ^[1]

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1. National Institute for Materials Science, Tsukuba 305-0044 (Japan)

Compact Jastrow-Slater-type correlated wave functions for three- and four-electron atoms and ions (Li, Be{sup +}, B{sup 2+}, C{sup 3+}, Be, B{sup +}, and C{sup 2+}) are proposed. The Jastrow factor we employed consists of one-body and two-body functions including only two variational parameters in total. We found that a one-body Jastrow function with one variational parameter, which is responsible for the screening effect around the nucleus, is effective for reproducing good total energies of the three- and four-electron atomic systems if hydrogenoid orbitals are adopted in the Slater determinant. On the other hand, a determinant composed of Hartree-Fock orbitals multiplied by the same Jastrow factor was found to give rather worse results than that composed of hydrogenoid orbitals. This result clearly indicates that analytic hydrogenoid orbitals coupled with the one-body Jastrow function are useful for describing simple wave functions and understanding the physical properties of these systems.

• OSTI ID: 20786702
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 1 Vol. 73; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOM-ATOM COLLISIONS
ATOMS
BERYLLIUM IONS
BORON IONS
CARBON IONS
CATIONS
ELECTRON CORRELATION
ELECTRONS
HARTREE-FOCK METHOD
ION-ATOM COLLISIONS
JASTROW THEORY
LITHIUM IONS
SLATER METHOD
TWO-BODY PROBLEM
VARIATIONAL METHODS
WAVE FUNCTIONS