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Electrostatic potentials at the nucleus for isoelectronic series of light atomic ions using the QMC method in relation to DFT

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Abstract

The electrostatic potential at the nucleus is here calculated using the quantum Monte Carlo method. Both variational and diffusion-type data are presented for four different isoelectronic series of atomic ions, namely He, Li, Be and B. These results are then utilized to evaluate the ground-state energies of such atomic ions.

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Acknowledgments

C.A. wishes to acknowledge partial support from MIUR (PRIN 2009). N.H.M. began his contribution to the present study during a visit to the Chemistry Department of the University of Pisa. Thanks are due to Prof. C. Amovilli for generous hospitality. The work of N.H.M. on the final form was brought to fruition during a subsequent visit to Abdus Salam ICTP, Trieste. Thanks are due to Prof. V. E. Kravtsov, for much stimulation and encouragement. Finally, N.H.M. is grateful to Profs. D. Lamoen and C. Van Alsenoy for making his continuing affiliation with the University of Antwerp possible.

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Authors and Affiliations

  1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, 56124, Pisa, Italy

    C. Amovilli

  2. Abdus Salam ICTP, Trieste, Italy

    N. H. March

  3. Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020, Antwerp, Belgium

    N. H. March

  4. Oxford University, Oxford, England, UK

    N. H. March

Authors
  1. C. Amovilli
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  2. N. H. March
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Correspondence to C. Amovilli.

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Amovilli, C., March, N.H. Electrostatic potentials at the nucleus for isoelectronic series of light atomic ions using the QMC method in relation to DFT. J Math Chem 53, 1725–1732 (2015). https://doi.org/10.1007/s10910-015-0514-6

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  • DOI: https://doi.org/10.1007/s10910-015-0514-6

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