Thermodynamic extension of density-functional theory. III. Zero-temperature limit of the ensemble spin-density functional theory (1212.1367v2)

Abstract: In this work, the zero-temperature limit of the thermodynamic spin-density functional theory is investigated. The coarse-grained approach to the equilibrium density operator is used to describe the equilibrium state. The characteristic functions of a macrostate are introduced and their zero-temperature limits are investigated. A detailed discussion of the spin-grand-canonical ensemble in the entropy and energy representations is performed. The maps between the state function variables at 0K limit are rigorously studied for both representations. In the spin-canonical ensemble, the energy surface and the discontinuity pattern are investigated. Finally, based on the maps between the state function variables at 0K limit, the Hohenberg-Kohn theorem for the systems with non-integer electron and spin numbers at zero-temperature limit is formulated.