Self-consistent assessment of Englert-Schwinger model on atomic properties

Jouko Lehtomäki, Olga Lopez-Acevedo

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

3 Citas (Scopus)

Resumen

© 2017 Author(s). Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.
Idioma originalInglés estadounidense
PublicaciónJournal of Chemical Physics
DOI
EstadoPublicada - 21 dic 2017

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Atoms
atoms
orbitals
nuclei

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Self-consistent assessment of Englert-Schwinger model on atomic properties. / Lehtomäki, Jouko; Lopez-Acevedo, Olga.

En: Journal of Chemical Physics, 21.12.2017.

Resultado de la investigación: Contribución a una revistaArtículoInvestigaciónrevisión exhaustiva

TY - JOUR

T1 - Self-consistent assessment of Englert-Schwinger model on atomic properties

AU - Lehtomäki, Jouko

AU - Lopez-Acevedo, Olga

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N2 - © 2017 Author(s). Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

AB - © 2017 Author(s). Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-15vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

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