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

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

来源:Arxiv_logoArxiv
英文摘要

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

Julia Liebert、Anna O. Schouten、Irma Avdic、Christian Schilling、David A. Mazziotti

物理学

Julia Liebert,Anna O. Schouten,Irma Avdic,Christian Schilling,David A. Mazziotti.Refining ensemble $N$-representability of one-body density matrices from partial information[EB/OL].(2025-06-11)[2025-06-24].https://arxiv.org/abs/2506.09960.点此复制

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