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Spin orbitals and total energy calculated by the Xα method including ab initio self-consistent exchange parameters αSCF

  • Atomic and Molecular Physics
  • Published:
Acta Physica Hungarica

Abstract

A way of calculating ab initio self-consistent exchange parameters in the Xα method is presented. It provides a self-contained theory, having no need of any external parameter. Expectation values of powers of radius and the total energy for some atoms and ions are calculated with this welfconsistent exchange parameter αSCF and compared with results obtained from other Xα calculations and the Hartree-Fock theory. It is pointed out that the Xα results with exchange parameters αSCF are nearly as good as the Hartree-Fock values and the method greatly simplifies the many-body problem.

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Authors and Affiliations

  1. Institute of Theoretical Physics, Kossuth Lajos University, 4010, Debrecen, Hungary

    R. Gáspár & Á. Nagy

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  1. R. Gáspár
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  2. Á. Nagy
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Dedicated to Prof. K. Nagy on his 60th birthday

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Gáspár, R., Nagy, Á. Spin orbitals and total energy calculated by the Xα method including ab initio self-consistent exchange parameters αSCF . Acta Physica Hungarica 62, 131–137 (1987). https://doi.org/10.1007/BF03155962

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  • DOI: https://doi.org/10.1007/BF03155962

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