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 () are uniquely -representable up to a constant.
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