Arbitrary Choice of Basic Variables in Density Functional Theory. I. Formalism

Details Arbitrary Choice of Basic Variables in Density Functional Theory. I. Formalism Arbitrary Choice of Basic Variables in Density Functional Theory. I. Formalism

2003-01-30

arxiv.org/abs/cond-mat/0301578v2

Physics

Condensed Matter

23 pages, 1 figure, Changed content

Scientific paper

10.1103/PhysRevB.69.035113

The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the ground-state properties of the system. Moreover, the theorem establishes a minimum principle with respect to variations in the chosen basic variables as well as with respect to variations in the density. By using this theorem, the self-consistent single-particle equations are derived. N single-particle orbitals introduced reproduce the basic variables. The validity of the theory is confirmed by the examples where the spin-density or paramagnetic current-density is chosen as one of the basic variables. The resulting single-particle equations coincide with the Kohn-Sham equations of the spin-density functional theory (SDFT) or current-density functional theory (CDFT), respectively. By choosing basic variables appropriate to the system, the present theory can describe the ground-state properties more efficiently than the conventional DFT.

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