Physics – Condensed Matter – Materials Science
Scientific paper
2003-02-05
Physics
Condensed Matter
Materials Science
27 pages
Scientific paper
10.1103/PhysRevB.69.165118
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is chosen as a basic variable, we can obtain the single-particle equation which is equivalent to that of the LDA+U method. The theory also leads to the Hartree-Fock-Kohn-Sham equation by letting the exchange energy be a basic variable. Furthermore, if the quantity associated with the density of states near the Fermi level is chosen as a basic variable, the resulting single-particle equation includes the additional potential which could mainly modify the energy-band structures near the Fermi level.
Higuchi Katsuhiko
Higuchi Masahiko
No associations
LandOfFree
Arbitrary Choice of Basic Variables in Density Functional Theory. II. Illustrative Applications does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Arbitrary Choice of Basic Variables in Density Functional Theory. II. Illustrative Applications, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Arbitrary Choice of Basic Variables in Density Functional Theory. II. Illustrative Applications will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-268965