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  • 1.
    Finzel, Kati
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    About the atomic shell structure in real space and the Pauli exclusion principle2016In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 135, no 6, p. 148-Article in journal (Refereed)
    Abstract [en]

    It is shown that any set of eigenfunctions (1s, 2s) of a bare Coulomb Hamiltonian exhibit the same atomic shell structure pattern for the real-space indicator a(1), which is defined as the ratio between the positive kinetic energy density and the electron density. Since this model Hamiltonian excludes all effects due to the electron-electron repulsion, the appearance of the atomic shell structure is attributed to the Pauli exclusion principle that arises from the requirements for a fermionic wavefunction. Since the derivation is independent of the nuclear charge and the energy of the system, reversely imposing proper atomic shell structure behavior in the design of kinetic energy functionals mimics the Pauli exclusion principle during a variational process.

  • 2.
    Finzel, Kati
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    About the Difference Between Density Functionals Defined by Energy Criterion and Density Functionals Defined by Density Criterion: Exchange Functionals2016In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 116, no 15, p. 1187-1189Article in journal (Refereed)
    Abstract [en]

    The difference between density functionals defined by energy criterion and density functionals defined by density criterion is studied for the exchange functional. It is shown that Slater potentials are exact exchange potentials in the sense that they yield the Hartree-Fock electron density if all operators are given by local expressions. (C) 2016 Wiley Periodicals, Inc.

  • 3.
    Finzel, Kati
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Approximating the Pauli Potential in Bound Coulomb Systems2016In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 116, no 16, p. 1261-1266Article in journal (Refereed)
    Abstract [en]

    It is shown that the Pauli potential in bound Coulomb systems can in good approximation be composed from the corresponding atomic fragments. This provides a simple and fast procedure how to generate the Pauli potential in bound systems, which is needed to perform an orbital-free density functional calculation. The method is applicable to molecules and solids. (c) 2016 Wiley Periodicals, Inc.

  • 4.
    Finzel, Kati
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory2016In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 135, no 4, p. 87-Article in journal (Refereed)
    Abstract [en]

    It is shown how to determine the ideal shell radii solely as a function of the nuclear charge. With the help of those ideal shell radii, an approximation to the Pauli potential for atoms in their groundstate can be constructed. The so-called SSB-ideal potential (shell structure-based) yields self-consistent orbital-free electron densities with proper atomic shell structure from Hohenberg-Kohn variational principle.

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