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Finzel, Kati
Publications (4 of 4) Show all publications
Finzel, K. (2016). About the atomic shell structure in real space and the Pauli exclusion principle. Theoretical Chemistry accounts, 135(6), 148
Open this publication in new window or tab >>About the atomic shell structure in real space and the Pauli exclusion principle
2016 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 135, no 6, p. 148-Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
SPRINGER, 2016
Keywords
Atomic shell structure; Pauli exclusion principle; Atoms; Real-space properties
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:liu:diva-129164 (URN)10.1007/s00214-016-1907-8 (DOI)000376251100002 ()
Note

Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFO Mat LiU) [2009 00971]

Available from: 2016-06-13 Created: 2016-06-13 Last updated: 2017-11-28
Finzel, K. (2016). About the Difference Between Density Functionals Defined by Energy Criterion and Density Functionals Defined by Density Criterion: Exchange Functionals. International Journal of Quantum Chemistry, 116(15), 1187-1189
Open this publication in new window or tab >>About the Difference Between Density Functionals Defined by Energy Criterion and Density Functionals Defined by Density Criterion: Exchange Functionals
2016 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 116, no 15, p. 1187-1189Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
WILEY-BLACKWELL, 2016
Keywords
potential functional theory; exact exchange
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:liu:diva-130648 (URN)10.1002/qua.25155 (DOI)000379892500007 ()
Note

Funding Agencies|Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2016-08-22 Created: 2016-08-19 Last updated: 2017-11-28
Finzel, K. (2016). Approximating the Pauli Potential in Bound Coulomb Systems. International Journal of Quantum Chemistry, 116(16), 1261-1266
Open this publication in new window or tab >>Approximating the Pauli Potential in Bound Coulomb Systems
2016 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 116, no 16, p. 1261-1266Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
WILEY-BLACKWELL, 2016
Keywords
atomic shell structure; Pauli potential
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:liu:diva-130647 (URN)10.1002/qua.25169 (DOI)000379892800007 ()
Note

Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2016-08-22 Created: 2016-08-19 Last updated: 2017-11-28
Finzel, K. (2016). Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory. Theoretical Chemistry accounts, 135(4), 87
Open this publication in new window or tab >>Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory
2016 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 135, no 4, p. 87-Article in journal (Refereed) Published
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.

Place, publisher, year, edition, pages
SPRINGER, 2016
Keywords
Atomic shell structure; Pauli potential; Orbital-free DFT; Atoms
National Category
Physical Sciences
Identifiers
urn:nbn:se:liu:diva-127271 (URN)10.1007/s00214-016-1850-8 (DOI)000372751800002 ()
Note

Funding Agencies|Alexander von Humboldt foundation

Available from: 2016-04-20 Created: 2016-04-19 Last updated: 2017-11-30
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