Refining ensemble $N$-representability of one-body density matrices from partial information
Abstract
The -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 -representability problems that incorporate partial knowledge of the one-body reduced density matrices (1RDMs) within an ensemble of -fermion states with fixed weights . 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 -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.
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}
}