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, 148- p.Article in journal (Refereed) PublishedText
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. Vol. 135, no 6, 148- p.
Atomic shell structure; Pauli exclusion principle; Atoms; Real-space properties
IdentifiersURN: urn:nbn:se:liu:diva-129164DOI: 10.1007/s00214-016-1907-8ISI: 000376251100002OAI: oai:DiVA.org:liu-129164DiVA: diva2:936027
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]2016-06-132016-06-132016-06-13