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One-body reduced density-matrix functional theory for the canonical ensemble

Mathematical Physics 2023-02-22 v3 Other Condensed Matter math.MP Chemical Physics Quantum Physics

Abstract

We establish one-body reduced density-matrix functional theory for the canonical ensemble in a finite basis set at an elevated temperature. Including temperature guarantees differentiability of the universal functional by occupying all states and additionally not fully occupying the states in a fermionic system. We use convexity of the universal functional and invertibility of the potential-to-1RDM map to show that the subgradient contains only one element which is equivalent to differentiability. This allows us to show that all 1RDMs with a purely fractional occupation number spectrum (0<ni<1  i0 < n_i < 1 \; \forall_i) are uniquely vv-representable up to a constant.

Keywords

Cite

@article{arxiv.2209.11663,
  title  = {One-body reduced density-matrix functional theory for the canonical ensemble},
  author = {Sarina M. Sutter and Klaas J. H. Giesbertz},
  journal= {arXiv preprint arXiv:2209.11663},
  year   = {2023}
}

Comments

7 pages, 1 figure

R2 v1 2026-06-28T01:58:36.070Z