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The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules

Ludena, E. V., Arroyo, D., Salazar, E. X. & Vallejo, J., 2018, NOVEL ELECTRONIC STRUCTURE THEORY: GENERAL INNOVATIONS AND STRONGLY CORRELATED SYSTEMS. Hoggan, PE. (ed.). Academic Press, p. 59-78 20 p. (Advances in Quantum Chemistry; vol. 76).

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  • The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules

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DOI

We deal with different representations of the noninteracting kinetic energy functional for the purpose of examining their effect upon the generation of shell structure in atoms. We decompose the noninteracting functional into a Weizsacker term plus a Pauli term where the latter is written as a product of the Thomas-Fermi rho 5/3(r) times the Pauli enhancement factor F-p[rho]. We examine the behavior of F-p[rho] when it is given in terms of a Hartree-Fock orbital representation, of density-dependent orbitals generated through local-scaling transformations, and of the Liu-Parr power series expansion. In the latter, we compare the cases when the expansion coefficients have been expanded in an all-shell vs a shell-by-shell procedure. We apply these approximations to the aluminum atom. In particular, for this case, we examine in these different approximations, the role of the Pauli enhancement factor for the production of shell structure.

Original languageEnglish
Title of host publicationNOVEL ELECTRONIC STRUCTURE THEORY: GENERAL INNOVATIONS AND STRONGLY CORRELATED SYSTEMS
EditorsPE Hoggan
PublisherAcademic Press
Pages59-78
Number of pages20
Publication statusPublished - 2018
EventInternational Workshop on Molecular Electronic Structure in Buenos Aires (MESBA) - Buenos Aires, Argentina
Duration: 19-Sep-201623-Sep-2016

Publication series

NameAdvances in Quantum Chemistry
PublisherELSEVIER ACADEMIC PRESS INC
Volume76
ISSN (Print)0065-3276

Conference

ConferenceInternational Workshop on Molecular Electronic Structure in Buenos Aires (MESBA)
CountryArgentina
CityBuenos Aires
Period19/09/201623/09/2016

Event

International Workshop on Molecular Electronic Structure in Buenos Aires (MESBA)

19/09/201623/09/2016

Buenos Aires, Argentina

Event: Conference

    Keywords

  • DENSITY-FUNCTIONAL THEORY, LOCAL-SCALING TRANSFORMATIONS, ELECTRON-DENSITY, DIFFERENTIAL-EQUATION, EXCHANGE-ENERGY, INFORMATION, SYSTEMS, IONS, PSEUDOCONVEXITY, FORMULATION

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