Monotonicity properties of the quantum mechanical particle density: An elementary proof (Q735010)

The Kohn-Sham system of density functional theory has been widely used in the simulation of the electronic structure of matter since 1965. \textit{H.-C.\thinspace Kaiser} and \textit{J.\,Rehberg} [Z.\ Angew.\ Math.\ Phys.\ 50, No.\,3, 423--458 (1999; Zbl 0928.35030)] investigated the Kohn-Sham system as a nonlinear system of partial differential equations on a bounded spatial domain and proved the existence of solutions for the system. The proof is based on the existence of a unique solution for the corresponding Schrödinger-Poisson system with only self-consistent electrostatic interaction. In dealing with the nonlinear dependence of the negative quantum mechanical particle density with respect to the potential in the Hamiltonian, the monotonicity of this relation plays an important role. In this paper, a direct proof is given for the monotonicity of the negative quantum mechanical particle density with respect to the potential in the Hamiltonian. The proof given in the paper expands the class of admissible thermodynamic equilibrium distribution functions used for the composition of the quantum mechanical particle density beyond the set of continuous functions. For example, the Heaviside function as the distribution function for zero temperature may be chosen.