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arXiv:quant-ph/0512102

Relationship of Quantum Entanglement to Density Functional Theory

A. K. Rajagopal, R. W. Rendell

Published Dec 13, 2005• 0 citations
arXivHTMLPDF

Abstract

The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is found that the density matrix contains information about both quantum entanglement and phase transitions even though there may not be any direct relationship implied by one on the other.

DOI
10.48550/arxiv.quant-ph/0512102

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The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative) situations under similar constraints yields the density matrix. The free energy and measures of entanglement are expressed in terms of such a density matrix and thus define respective functionals of the mean values. In the light of several model calculations, it is found that the density matrix contains information about both quantum entanglement and phase transitions even though there may not be any direct relationship implied by one on the other.
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Density-functional theory (DFT) is shown to provide a conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum phase transitions and entanglement. We use DFT concepts to express entanglement measures in terms of the first or second derivative of the ground-state energy. We illustrate the versatility of the DFT approach via a variety of analytically solvable models. As a further application we discuss entanglement and quantum phase transitions in the case of mean-field approximations for realistic models of many-body systems.
In this work, we establish a general theory of phase transitions and quantum entanglement in the equilibrium state at arbitrary temperatures. First, we derive a set of universal functional relations between the matrix elements of a two-body reduced density matrix of the canonical density matrix and the Helmholtz free energy of the equilibrium state, which implies that the Helmholtz free energy and its derivatives are directly related to entanglement measures because any entanglement measures are defined as a function of the reduced density matrix. Then we show that the first-order phase transitions are signaled by the matrix elements of the reduced density matrix while the second-order phase transitions are witnessed by the first derivatives of the reduced density matrix elements. Near the second-order phase-transition point, we show that the first derivative of the reduced-density-matrix elements present universal scaling behaviors. Finally, we establish a theorem which connects the phase transitions and bipartite entanglement at arbitrary temperatures. Our general results are demonstrated in an experimentally relevant many-body spin model.
Given the algebra of observables of a quantum system subject to selection rules, a state can be represented by different density matrices. As a result, different von Neumann entropies can be associated with the same state. Motivated by a minimality property of the von Neumann entropy of a density matrix with respect to its possible decompositions into pure states, we give a purely algebraic definition of entropy for states of an algebra of observables, thus solving the above ambiguity. The entropy so-defined satisfies all the desirable thermodynamic properties and reduces to the von Neumann entropy in the quantum mechanical case. Moreover, it can be shown to be equal to the von Neumann entropy of the unique representative density matrix belonging to the operator algebra of a multiplicity-free Hilbert-space representation.
The entanglement properties of correlated wave functions commonly employed in theories of strongly correlated many-body systems are studied. The variational treatment of the transverse Ising model within correlated-basis theory is reviewed, and existing calculations of the one- and two-body reduced density matrices are used to evaluate or estimate established measures of bipartite entanglement, including the Von Neumann entropy, the concurrence, and localizable entanglement, for square, cubic, and hypercubic lattice systems. The results discussed in relation to the findings of previous studies that explore the relationship of entanglement behaviors to quantum critical phenomena and quantum phase transitions. It is emphasized that Jastrow-correlated wave functions and their extensions contain multipartite entanglement to all orders.
The notion of entropy was introduced by Clausius in order to discuss the thermal behavior of physical systems. After the work of Clausius, Boltzmann, Gibbs and others, the beginning of the exact treatment of entropy was due to von Neumann and Shannon. Their starting point was very di erent, von Neumann was motivated by quantum mechanics and Shannon founded communication theory. The entropy of a state describing a physical system is a quantity expressing the uncertainty or randomness of the system. Shannon regarded this uncertainty attached to a physical system as the amount of information carried by the system, so that the entropy of a state can be read as the information carried by the state. His idea comes from the following consideration: If a physical system has a large uncertainty and one receives information on the system by some procedure, then the so obtained information is more valuable than that received from a system having less uncertainty. It is understood in probability theory that the notion of (Shannon or measure theoretic) entropy has successful applications in a variety of subjects because it determines the asymptotic behavior of certain probabilities in the course of independent trials. First we will discuss this phenomena for nite quantum systems. By a nite quantum system we mean an algebra of matrices which is stable under taking adjoint. (In other words, a nite quantum system is a nite dimensional C*algebra.) If A is such an algebra then there is a linear functional Tr which takes the value 1 at each minimal projection. It is "tracial " in the sense that Tr ab = Tr ba (a; b 2 A) Every functional! on A is determined by a density operator D! 2 A in the form!(a) = Tr D! a (a 2 A): The entropy S(!) of a functional! is de ned by means of its density operator as S(!) = Tr (D!): This notion was introduced by von Neumann in 1927 and we term it von Neumann's entropy or shortly entropy (cf. [1]). In fact, von Neumann de ned the entropy such