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Interior finite-temperature stationarity gives Fermi-Dirac occupations

Statement

Let D be a global minimizer of Fβ from Fixed-particle finite-temperature density-matrix free energy. It is interior by A finite-temperature minimizer has strictly interior occupations. If FE(D)=∇E(D) is the Hermitian Frobenius gradient of the energy, then there is a real chemical potential μ such that D=(I+exp⁡(β(FE(D)−μI)))−1. For a fixed Hermitian field F independent of D, the equation ∑j=1n11+exp⁡(β(λj(F)−μ))=r has exactly one real solution μ when 0<r<n. In a nonlinear self-consistent model, this uniqueness of μ for each fixed field does not imply uniqueness of the density solving the self-consistency equation.

Facts & Assumptions

Given: n≥2, 0<r<n, β>0, a real C1 energy E, and an interior minimizer D of its entropy-regularized free energy.

[F1]

The trace-constrained density domain and free-energy functional are as in the finite-temperature definition (Fixed-particle finite-temperature density-matrix free energy).

[F2]
[F3]

For interior D, the entropy trace derivative is tr⁡(H(log⁡D−log⁡(I−D))) (The finite-temperature matrix entropy has its interior trace derivative).

[F6]

The real exponential is continuous and strictly increasing, tends to 0 at −∞ and to +∞ at +∞, and takes only positive values (The real exponential function and the number e by a power series, The exponential function is strictly increasing, The exponential tends to +∞ at +∞ and to 0 at −∞).

Proof

1.1F1F2F3given

Let H be any traceless Hermitian matrix. Since D and I−D are positive definite, their least eigenvalues have a positive minimum δ. For ∣t∣∥H∥2<δ, both D+tH and I−D−tH remain positive definite, and the trace remains r. Thus D+tH is feasible for both signs of small t. At a minimizer its directional derivative is zero; [F3] gives tr⁡ ⁣([FE(D)+β−1(log⁡D−log⁡(I−D))]H)=0.

2.1step 1.1givenalgebra

Put A=FE(D)+β−1(log⁡D−log⁡(I−D)). This is Hermitian. Choose H=A−(tr⁡A/n)I, which is Hermitian and traceless. Step 1.1 gives 0=tr⁡(AH)=tr⁡(H2)=∥H∥F2, hence H=0 and A=μI with real μ=tr⁡A/n.

3.1F4step 2.1algebra

Rearranging step 2.1 gives FE(D)=μI−β−1(log⁡D−log⁡(I−D)), so FE(D) is a scalar function of D. In the spectral basis of D, for each eigenvalue d∈(0,1) the scalar equation is λ=μ−β−1log⁡(d/(1−d)), whose unique solution is d=(1+exp⁡(β(λ−μ)))−1. Applying this scalar identity to the spectral functional calculus [F4] proves the matrix formula.

4.1F4F5F6givenchoosealgebra∎

For a fixed Hermitian F, diagonalize it by [F4] with real eigenvalues λj(F), and define g(μ):=∑j=1n(1+exp⁡(β(λj(F)−μ)))−1. By [F6] and β>0, each summand is continuous and strictly increasing in μ. Its limits are 0 as μ→−∞ and 1 as μ→+∞, so g is continuous and strictly increasing with limits 0 and n. Since 0<r<n, these limits give finite real numbers μ− and μ+ with g(μ−)<r<g(μ+). Strict increase implies μ−<μ+. Applying [F5] to g on the closed interval [μ−,μ+] gives a solution with g(μ)=r, and strict increase makes it unique. This scalar argument proves uniqueness of the multiplier for the fixed field only.

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