English

Refining ensemble $N$-representability of one-body density matrices from partial information

Quantum Physics 2026-04-28 v1 Chemical Physics

Abstract

The NN-representability problem places fundamental constraints on reduced density matrices (RDMs) that originate from physical many-fermion quantum states. Motivated by recent developments in functional theories, we introduce a hierarchy of ensemble one-body NN-representability problems that incorporate partial knowledge of the one-body reduced density matrices (1RDMs) within an ensemble of NN-fermion states with fixed weights wiw_i. Specifically, we propose a systematic relaxation that reduces the refined problem -- where full 1RDMs are fixed for certain ensemble elements -- to a more tractable form involving only natural occupation number vectors. Remarkably, we show that this relaxed problem is related to a generalization of Horn's problem, enabling an explicit solution by combining its constraints with those of the weighted ensemble NN-representability conditions. An additional convex relaxation yields a convex polytope that provides physically meaningful restrictions on lattice site occupations in ensemble density functional theory for excited states.

Keywords

Cite

@article{arxiv.2506.09960,
  title  = {Refining ensemble $N$-representability of one-body density matrices from partial information},
  author = {Julia Liebert and Anna O. Schouten and Irma Avdic and Christian Schilling and David A. Mazziotti},
  journal= {arXiv preprint arXiv:2506.09960},
  year   = {2026}
}
R2 v1 2026-07-01T03:11:43.504Z