Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

International Journal of Quantum Chemistry

On the structure of the diagonal conditions

Robert Erdahl

Published Jun 1, 1978• 8 citations
Publisher

Abstract

Abstract Some structural features of the diagonal problem of reduced density matrix theory are investigated by considering the cone Br introduced elsewhere. In some special cases, we discover a very tight connection between the group structure of Gr, the invariance group of Br, and the convex structure of Br. We also state a general theorem that relates the convex structure of Br to the group structure of Gr.

DOI
10.1002/qua.560130605

Related papers

Diagonal N-representability as a method for solving the representability problem

M. M. Mestechkin

The latest results of density matrix theory are summarized in terms of analysis of off-diagonal components. For a given reduced density matrix (RDM) of arbitrary order, the full density matrix is explicitly constructed, from which the RDM is derived by means of the corresponding reduction procedure. Both the matrices satisfy all the necessary conditions, such antisymmetry, normalization, hermiticity, except that the non-negative definiteness of the full DM is not guaranteed. If an RDM satisfies the necessary inequalities with the same number of indices as it has itself, then, as proved here, there is an additive correction to the full DM matrix that turns it into a non-negative definite matrix leading to the same RDM and satisfying the other requirements. This establishes a fundamental fact that these inequalities are sufficient as well, providing the N-representability of the given RDM. The construction is based on the classification, introduced in the article, of the multi-index elements of the RDM and full DM according to their degree of off-diagonality. RDM elements with a predetermined degree of off-diagonality are expressed through full DM elements with the same off-diagonality. This shows that the conventional variational approach to calculating the energy of the system by convex programming methods under the conditions of N-representability (before and even after reaching the minimum energy) generally does not lead to constructing a mixed quantum state composed of solutions to the Schrödinger equation. Therefore, except for the energy, it does not guarantee a correct description of the other properties so long as the conditions of correctness for each particular property are not expressed in terms of the RDM and not incorporated into the specific conditions of N-representability (regardless of the requirement of energy minimization).

Russian Journal of Physical Chemistry B•Mar 1, 2017•0 citations

A combinatorial approach to the diagonal 𝑁-representability problem

Mark Laurance Yoseloff

The problem considered is that of the diagonal N -representability of a p th-order reduced density matrix, p ≥ 2 p \geq 2 , for a system of N identical fermions or bosons. A finite number M of allowable single particle states is assumed. The problem is divided into three cases, namely: Case I. M = N + p M = N + p ; Case II. M > N + p M > N + p ; Case III. M > N + p M > N + p . Using the theory of polyhedral convex cones, a complete set of necessary and sufficient conditions is first found for Case I. This solution is then employed to find such conditions for Case II. For Case III, two algorithms are developed to generate solutions for the problem, and examples of the usage of these algorithms are given.

Transactions of the American Mathematical Society•Jan 1, 1974•14 citations

Comment on some results of Erdahl and the convex structure of reduced density matrices

Jianxin Chen, Zhengfeng Ji, Mary Beth Ruskai +2 more

In [J. Math. Phys. 13, 1608–1621 (1972)], Erdahl10.1063/1.1665885 considered the convex structure of the set of N-representable 2-body reduced density matrices in the case of fermions. Some of these results have a straightforward extension to the m-body setting and to the more general quantum marginal problem. We describe these extensions, but cannot resolve a problem in the proof of Erdahl's claim that every extreme point is exposed in finite dimensions. Nevertheless, we can show that when 2m ⩾ N every extreme point of the set of N-representable m-body reduced density matrices has a unique pre-image in both the symmetric and anti-symmetric setting. Moreover, this extends to the quantum marginal setting for a pair of complementary m-body and (N − m)-body reduced density matrices.

arXiv:1205.3682•Journal of Mathematical Physics•Jul 1, 2012•22 citations

Some Properties of the Reduced Density Matrix

Chongming Yang

Two conjectures made in a previous paper are proved. A further remark is made concerning the largest eigenvalue of the reduced density matrices.

Journal of Mathematical Physics•Mar 1, 1963•10 citations

Geometry of density matrices. V. Eigenstates

John E. Harriman

Constraints placed on a reduced density matrix or density by the requirement that it correspond to an eigenstate or ensemble of eigenstates of some operator are investigated. Linear conditions, including expectation value, commutator, hypervirial, and hierarchy equation conditions, may lead to linear constraints on lower-order reduced density matrices and densities or leave them unconstrained. A zero-dispersion condition for a $p$-electron operator defines a parabolic trough on which reduced density matrices of order $2p$ must lie, but usually does not restrict lower-order reduced density matrices or the density. Some properties of symmetrized and antisymmetrized matrix products, related to their reduction behavior, are also investigated.

Physical Review A•Jul 1, 1984•18 citations

Diagonal unitary and orthogonal symmetries in quantum theory

Satvik Singh, Ion Nechita

We analyze bipartite matrices and linear maps between matrix algebras, which are respectively, invariant and covariant, under the diagonal unitary and orthogonal groups' actions. By presenting an expansive list of examples from the literature, which includes notable entries like the Diagonal Symmetric states and the Choi-type maps, we show that this class of matrices (and maps) encompasses a wide variety of scenarios, thereby unifying their study. We examine their linear algebraic structure and investigate different notions of positivity through their convex conic manifestations. In particular, we generalize the well-known cone of completely positive matrices to that of triplewise completely positive matrices and connect it to the separability of the relevant invariant states (or the entanglement breaking property of the corresponding quantum channels). For linear maps, we provide explicit characterizations of the stated covariance in terms of their Kraus, Stinespring, and Choi representations, and systematically analyze the usual properties of positivity, decomposability, complete positivity, and the like. We also describe the invariant subspaces of these maps and use their structure to provide necessary and sufficient conditions for separability of the associated invariant bipartite states.

arXiv:2010.07898•Quantum•Aug 9, 2021•27 citations
Abstract Some structural features of the diagonal problem of reduced density matrix theory are investigated by considering the cone Br introduced elsewhere. In some special cases, we discover a very tight connection between the group structure of Gr, the invariance group of Br, and the convex structure of Br. We also state a general theorem that relates the convex structure of Br to the group structure of Gr.
The latest results of density matrix theory are summarized in terms of analysis of off-diagonal components. For a given reduced density matrix (RDM) of arbitrary order, the full density matrix is explicitly constructed, from which the RDM is derived by means of the corresponding reduction procedure. Both the matrices satisfy all the necessary conditions, such antisymmetry, normalization, hermiticity, except that the non-negative definiteness of the full DM is not guaranteed. If an RDM satisfies the necessary inequalities with the same number of indices as it has itself, then, as proved here, there is an additive correction to the full DM matrix that turns it into a non-negative definite matrix leading to the same RDM and satisfying the other requirements. This establishes a fundamental fact that these inequalities are sufficient as well, providing the N-representability of the given RDM. The construction is based on the classification, introduced in the article, of the multi-index elements of the RDM and full DM according to their degree of off-diagonality. RDM elements with a predetermined degree of off-diagonality are expressed through full DM elements with the same off-diagonality. This shows that the conventional variational approach to calculating the energy of the system by convex programming methods under the conditions of N-representability (before and even after reaching the minimum energy) generally does not lead to constructing a mixed quantum state composed of solutions to the Schrödinger equation. Therefore, except for the energy, it does not guarantee a correct description of the other properties so long as the conditions of correctness for each particular property are not expressed in terms of the RDM and not incorporated into the specific conditions of N-representability (regardless of the requirement of energy minimization).
The problem considered is that of the diagonal N -representability of a p th-order reduced density matrix, p ≥ 2 p \geq 2 , for a system of N identical fermions or bosons. A finite number M of allowable single particle states is assumed. The problem is divided into three cases, namely: Case I. M = N + p M = N + p ; Case II. M > N + p M > N + p ; Case III. M > N + p M > N + p . Using the theory of polyhedral convex cones, a complete set of necessary and sufficient conditions is first found for Case I. This solution is then employed to find such conditions for Case II. For Case III, two algorithms are developed to generate solutions for the problem, and examples of the usage of these algorithms are given.
In [J. Math. Phys. 13, 1608–1621 (1972)], Erdahl10.1063/1.1665885 considered the convex structure of the set of N-representable 2-body reduced density matrices in the case of fermions. Some of these results have a straightforward extension to the m-body setting and to the more general quantum marginal problem. We describe these extensions, but cannot resolve a problem in the proof of Erdahl's claim that every extreme point is exposed in finite dimensions. Nevertheless, we can show that when 2m ⩾ N every extreme point of the set of N-representable m-body reduced density matrices has a unique pre-image in both the symmetric and anti-symmetric setting. Moreover, this extends to the quantum marginal setting for a pair of complementary m-body and (N − m)-body reduced density matrices.
Constraints placed on a reduced density matrix or density by the requirement that it correspond to an eigenstate or ensemble of eigenstates of some operator are investigated. Linear conditions, including expectation value, commutator, hypervirial, and hierarchy equation conditions, may lead to linear constraints on lower-order reduced density matrices and densities or leave them unconstrained. A zero-dispersion condition for a ppp-electron operator defines a parabolic trough on which reduced density matrices of order 2p2p2p must lie, but usually does not restrict lower-order reduced density matrices or the density. Some properties of symmetrized and antisymmetrized matrix products, related to their reduction behavior, are also investigated.
We analyze bipartite matrices and linear maps between matrix algebras, which are respectively, invariant and covariant, under the diagonal unitary and orthogonal groups' actions. By presenting an expansive list of examples from the literature, which includes notable entries like the Diagonal Symmetric states and the Choi-type maps, we show that this class of matrices (and maps) encompasses a wide variety of scenarios, thereby unifying their study. We examine their linear algebraic structure and investigate different notions of positivity through their convex conic manifestations. In particular, we generalize the well-known cone of completely positive matrices to that of triplewise completely positive matrices and connect it to the separability of the relevant invariant states (or the entanglement breaking property of the corresponding quantum channels). For linear maps, we provide explicit characterizations of the stated covariance in terms of their Kraus, Stinespring, and Choi representations, and systematically analyze the usual properties of positivity, decomposability, complete positivity, and the like. We also describe the invariant subspaces of these maps and use their structure to provide necessary and sufficient conditions for separability of the associated invariant bipartite states.