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arXiv:quant-ph/0504034

Continuous optimal ensembles II. Reducing the separability condition to numerical equations

Romàn R. Zapatrin

Published Apr 6, 2005• 5 citations
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Abstract

A density operator of a bipartite quantum system is called robustly separable if it has a neighborhood of separable operators. Given a bipartite density matrix, its property to be robustly separable is reduced, using the continuous ensemble method, to a finite number of numerical equations. The solution of this system exists for any robustly separable density operator and provides its representation by a continuous mixture of pure product states.

DOI
10.48550/arxiv.quant-ph/0504034

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A density operator of a bipartite quantum system is called robustly separable if it has a neighborhood of separable operators. Given a bipartite density matrix, its property to be robustly separable is reduced, using the continuous ensemble method, to a finite number of numerical equations. The solution of this system exists for any robustly separable density operator and provides its representation by a continuous mixture of pure product states.
For a given density matrix ρρρ of a bipartite quantum system an asymptotical separability criterion is suggested. Using the continuous ensemble method, a sequence of separable density matrices is built which converges to ρρρ if and only if ρρρ is separable. The convergence speed is evaluated and for any given tolerance parameter κκκ an iterative procedure is suggested which decides in finite number of steps if there exists a separable density matrix ρκρ_κρκ​ which differs from the matrix ρρρ by at most κκκ.
The N-representability problem for reduced density matrices remains a fundamental challenge in electronic structure theory. Following our previous work that employs a unitary-evolution algorithm based on an adaptive derivative-assembled pseudo-Trotter variational quantum algorithm to probe pure-state N-representability of reduced density matrices [J. Chem. Theory Comput. 2024, 20, 9968], in this work we propose a practical framework for determining the ensemble N-representability of a p-body matrix. This is accomplished using a purification strategy consisting of embedding an ensemble state into a pure state defined on an extended Hilbert space, such that the reduced density matrices of the purified state reproduce those of the original ensemble. By iteratively applying variational unitaries to an initial purified state, the proposed algorithm minimizes the Hilbert-Schmidt distance between its p-body reduced density matrix and a specified target p-body matrix, which serves as a measure of the N-representability of the target. This methodology facilitates both error correction of defective ensemble reduced density matrices, and quantum-state reconstruction on a quantum computer, offering a route for density-matrix refinement. We validate the algorithm with numerical simulations on systems of two, three, and four electrons in both, simple models as well as molecular systems at finite temperature, demonstrating its robustness.
We investigate optimal separable approximations (decompositions) of states rho of bipartite quantum systems A and B of arbitrary dimensions MxN following the lines of Ref. [M. Lewenstein and A. Sanpera, Phys. Rev. Lett. 80, 2261 (1998)]. Such approximations allow to represent in an optimal way any density operator as a sum of a separable state and an entangled state of a certain form. For two qubit systems (M=N=2) the best separable approximation has a form of a mixture of a separable state and a projector onto a pure entangled state. We formulate a necessary condition that the pure state in the best separable approximation is not maximally entangled. We demonstrate that the weight of the entangled state in the best separable approximation in arbitrary dimensions provides a good entanglement measure. We prove in general for arbitrary M and N that the best separable approximation corresponds to a mixture of a separable and an entangled state which are both unique. We develop also a theory of optimal separable approximations for states with positive partial transpose (PPT states). Such approximations allow to decompose any density operator with positive partial transpose as a sum of a separable state and an entangled PPT state. We discuss procedures of constructing such decompositions.
We investigate optimal separable approximations (decompositions) of states ϱ of bipartite quantum systems A and B of arbitrary dimensions M × N following the lines of Lewenstein and Sanpera. Such approximations allow to represent in an optimal way any density operator as a sum of a separable state and an entangled state of a certain form. For two-qubit systems ( M = N = 2) the best separable approximation has the form of a mixture of a separable state and a projector onto a pure entangled state. We formulate a necessary condition that the pure state in the best separable approximation is not maximally entangled. We demonstrate that the weight of the entangled state in the best separable approximation in arbitrary dimensions provides a good entanglement measure. We prove for arbitrary M and N that the best separable approximation corresponds to a mixture of separable and entangled states, both of which are unique. We develop also a theory of optimal separable approximations for states with positive partial transpose (PPT states). Such approximations allow to decompose any density operator with positive partial transpose as a sum of a separable state and an entangled PPT state. We discuss procedures for constructing such decompositions.