Convexity of trace functionals and Schrödinger operators

LetH be a semi-bounded self-adjoint operator on a separable Hilbert space. For a certain class of positive, continuous, decreasing, and convex functions F we show the convexity of trace functionals of the form tr(F(H + U − ε(U))) − ε(U), where U is a bounded, self-adjoint operator and ε(U) is a normalizing real function—the Fermi level—which may be identical zero. If additionally F is continuously differentiable, then the corresponding trace functional is Fréchet differentiable and there is an expression of its gradient in terms of the derivative of F. The proof of the differentiability of the trace functional is based upon Birman and Solomyak’s theory of double Stieltjes operator integrals. If, in particular, H is a Schrödinger-type operator and U a real-valued function, then the gradient of the trace functional is the quantum mechanical expression of the particle density with respect to an equilibrium distribution function f =−F . Thus, the monotonicity of the particle density in its dependence on the potential U of Schrödinger’s operator—which has been understood since the late 1980s—follows as a special case.  2005 Elsevier Inc. All rights reserved.