Mathematical and computational science issues in high precision Hylleraas-configuration interaction variational calculations: II. Kinetic energy and nuclear attraction integrals

Published

January 1, 2007

Author(s)

James S. Sims, Stanley A. Hagstrom

Abstract

Three-electron kinetic energy and nuclear attraction integrals arising in Hylleraas-configuration interaction (Hy-CI) calculations are discussed. We show that the nuclear attraction operators introduce no new integral complications and that the kinetic energy operators lead to integrals which have much in common with electron interaction integrals treated in the first paper of this series. We discuss the efficient evaluation of the kinetic energy integrals and give selected values of the integrals to 30 digit accuracy. The one new W auxiliary function which arises in treating the kinetic energy operator is discussed in an Appendix. We also give a few details on the accurate evaluations of the Condon and Shortley cks which arise in Hy-CI calculations in an Appendix.

Citation

Journal of Physics B-Atomic Molecular and Optical Physics

Volume

40

Pub Type

Journals

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Keywords

Hy-CI, Hylleraas-configuration interaction method, three-electron kinetic energy and nuclear attraction

Citation

Sims, J. and Hagstrom, S. (2007), Mathematical and computational science issues in high precision Hylleraas-configuration interaction variational calculations: II. Kinetic energy and nuclear attraction integrals, Journal of Physics B-Atomic Molecular and Optical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50959 (Accessed October 10, 2025)