Kohn-Sham Theory in the Presence of Magnetic Field
2014 (English)In: Journal of Mathematical Chemistry, ISSN 0259-9791, E-ISSN 1572-8897, Vol. 52, no 10, 2581-2595 p.Article in journal (Refereed) Published
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of N electrons subjected to mutual Coulomb repulsion and an external electric field. For a long time, the treatment of the kinetic energy was not correct and the theory was not well-defined for N-representable particle densities. In the work of [Hadjisavvas and Theophilou, Phys. Rev. A, 1984, 30, 2183], a rigorous Kohn-Sham theory for N-representable particle densities was developed using the Levy-Lieb functional. Since a Levy-Lieb-type functional can be defined for Current Density Functional Theory formulated with the paramagnetic current density, we here develop a rigorous N-representable Kohn-Sham approach for interacting electrons in magnetic field. Furthermore, in the one-electron case, criteria for N-representable particle densities to be v-representable are given.
Place, publisher, year, edition, pages
2014. Vol. 52, no 10, 2581-2595 p.
Density Functional Theory, Kohn-Sham theory, Levy-Lieb functional, Current Density Functional Theory, N-representable
Research subject Mathematics
IdentifiersURN: urn:nbn:se:kth:diva-145543DOI: 10.1007/s10910-014-0400-7ISI: 000343754600010ScopusID: 2-s2.0-84919933174OAI: oai:DiVA.org:kth-145543DiVA: diva2:718626
Updated from manuscript to article.
QC 201405232014-05-212014-05-212014-11-28Bibliographically approved