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

N. Umezawa, A. Sarsa, C. Le Sech, T. Chikyow

研究成果: Article査読

3 被引用数 (Scopus)

抄録

Compact Jastrow-Slater-type correlated wave functions for three- and four-electron atoms and ions (Li, Be+, B2+, C3+, Be, B+, and C2+) 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.

本文言語English
論文番号012512
ジャーナルPhysical Review A - Atomic, Molecular, and Optical Physics
73
1
DOI
出版ステータスPublished - 2006
外部発表はい

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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