Density functional theory (DFT) has met great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that DFT could shed light on phase transitions and entanglement at finite temperatures. Specifically, we show that the equilibrium state of an interacting quantum many-body system which is in thermal equilibrium with a heat bath at a fixed temperature is a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters respectively. This insight from DFT enables us to express the average value of any physical observable and any entanglement measure as a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters. Since phase transitions are marked by the nonanalytic behavior of free energy with respect to control parameters, the physical quantities and entanglement measures may present nonanalytic behavior at critical point inherited from their dependence on the first derivative of free energy. We use two solvable models to demonstrate these ideas. These results give new insights for phase transitions and provide new profound connections between entanglement and phase transitions in interacting quantum many-body physics.
Density functional theory (DFT) has met great success in solid state physics, quantum chemistry and in computational material sciences. In this work we show that DFT could shed light on phase transitions and entanglement at finite temperatures. Specifically, we show that the equilibrium state of an interacting quantum many-body system which is in thermal equilibrium with a heat bath at a fixed temperature is a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters respectively. This insight from DFT enables us to express the average value of any physical observable and any entanglement measure as a universal functional of the first derivatives of the free energy with respect to temperature and other control parameters. Since phase transitions are marked by the nonanalytic behavior of free energy with respect to control parameters, the physical quantities and entanglement measures may present nonanalytic behavior at critical point inherited from their dependence on the first derivative of free energy. We use two solvable models to demonstrate these ideas. These results give new insights for phase transitions and provide new profound connections between entanglement and phase transitions in interacting quantum many-body physics.
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.
Quantum phase transitions occur in non-Hermitian systems. In this work we show that density functional theory, for the first time, uncovers universal critical behaviors for quantum phase transitions and quantum entanglement in non-Hermitian many-body systems. To be specific, we first prove that the non-degenerate steady state of a non-Hermitian quantum many body system is a universal function of the first derivative of the steady state energy with respect to the control parameter. This finding has far-reaching consequences for non-Hermitian systems. First, it bridges the non-analytic behavior of physical observable and no-analytic behavior of steady state energy, which explains why the quantum phase transitions in non-Hermitian systems occur for finite systems. Second, it predicts universal scaling behaviors of any physical observable at non-Hermitian phase transition point with scaling exponent being (1 - 1/p) with p being the number of coalesced states at the exceptional point. Third, it reveals that quantum entanglement in non-Hermitian phase transition point presents universal scaling behaviors with critical exponents being (1 - 1/p). These results uncover universal critical behaviors in non-Hermitian phase transitions and provide profound connections between entanglement and phase transition in non-Hermitian quantum many-body physics.
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.
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent advances in experimental techniques for controlling and preparing these systems have increased interest in this area, as they have the potential to drive the development of quantum technologies. In this study, we present a density-functional-theory approach to extract detailed information about the statistics of work and the irreversible entropy associated with quantum quenches at finite temperature. Specifically, we demonstrate that these quantities can be expressed as functionals of thermal and out-of-equilibrium densities, which may serve as fundamental variables for understanding finite-temperature many-body processes. We, then, apply our method to the case of the inhomogeneous Hubbard model, showing that our density-functional-theory-based approach can be usefully employed to unveil the distinctive roles of interaction and external potential on the thermodynamic properties of such a system. Published by the American Physical Society 2024
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.
Classical and quantum criticality In most cases the phases of quantum field theories, in particular those of interest in condensed matter physics, can be described in terms of the behavior of local observables, such as order parameters or currents that transform properly under the symmetries of the theory. Quantum and thermal phase transitions are characterized by the behavior of these observables as a function of temperature and of the coupling constants of the theory. The phase transitions themselves, quantum or thermal, are classified into universality classes, which are represented by the critical exponents which specify the scaling laws of the expectation values of the observables. Historically, the development of this approach to critical behavior goes back to the Landau theory of critical behavior. It acquired its most complete form with the development of the renormalization group (RG) in the late 1960s and early 1970s. It is the centerpiece of Wilson’s approach to quantum field theory, in which all local quantum field theories are defined by the scaling regime of a physical system near a continuous phase transition. From this point of view there is no fundamental difference between classical (or thermal) phase transitions, which are described by the theory of classical critical behavior, and quantum phase transitions. For example, the expectation value of a local order parameter M as the thermal phase transition is approached from below behaves as M ~ (Tc − T) β . Here T c is the critical temperature and β is a critical exponent that depends on the universality class of the thermal phase transition and on the dimensionality of space. While quantum mechanics can play a key role in the existence of the ordered phase, e.g. superfluidity and superconductivity are macroscopic manifestations of essentially quantum-mechanical phenomena, the thermal transition itself is governed entirely by classical statistical mechanics, and quantum mechanics plays a role in setting the value of non-universal quantities such as the critical temperature, etc. On the other hand, in the case of a quantum phase transition, the order parameter M has a similar scaling behavior as a function of the coupling constant, M~(gc−g)β˜, where g is the coupling constant, g c is the critical coupling constant, and β˜ is a critical exponent that depends on the universality class of the quantum phase transition. Here we assume that M has a non-vanishing expectation value only for g < g c .