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arXiv:2312.14962 · Physical Review C

Non-Markovian character and irreversibility of real-time quantum many-body dynamics

Aurel Bulgac, Matthew Kafker, Ibrahim Abdurrahman, Ionel Stetcu

Published Jun 20, 2024• 5 citations
arXivHTMLPDF

Abstract

The presence of pairing correlations within the time-dependent density-functional-theory (TDDFT) extension to superfluid systems is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an obviously non-Markovian behavior of the single-particle occupation probabilities, unexpected in a traditional quantum extension of kinetic equations. The quantum generalization of the Boltzmann equation, based on a collision integral in terms of phase-space occupation probabilities, is the most used approach to describe nuclear dynamics and which by construction has a Markovian character. By contrast, the extension of TDDFT to superfluid systems has similarities with the Baym and Kadanoff kinetic formalism, which, however, is formulated with much more complicated evolution equations with long-time memory terms and nonlocal interactions. The irreversibility of quantum dynamics is properly characterized using the canonical wave functions/natural orbitals and the associated canonical occupation probabilities, which provide the smallest possible representation of any fermionic many-body wave function. In this basis, one can evaluate the orbital entanglement entropy, which is an excellent measure of the nonequilibrium dynamics of an isolated system. To explore the phenomena of memory effects and irreversibility, we investigate the use of canonical wave functions/natural orbitals in nuclear many-body calculations, assessing their utility for static calculations, dynamics, and symmetry restoration. As the number of single-particle states is generally quite large, it is highly desirable to work in the canonical basis whenever possible, preferably with a cutoff. We show that truncating the number of canonical wave functions can be a valid approach in the case of static calculations, but that such a truncation is not valid for time-dependent calculations, as it leads to the violation of continuity equation, energy conservation, and other observables, as well as an inaccurate representation of the dynamics. Indeed, in order to describe the dynamics of a fissioning system within a TDDFT framework all the canonical states must be included in the calculation. Finally, we demonstrate that the canonical representation provides a very efficient basis for performing symmetry projections.

DOI
10.1103/physrevc.109.064617

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The presence of pairing correlations within the time-dependent density-functional-theory (TDDFT) extension to superfluid systems is tantamount to the presence of a quantum collision integral in the evolution equations, which leads to an obviously non-Markovian behavior of the single-particle occupation probabilities, unexpected in a traditional quantum extension of kinetic equations. The quantum generalization of the Boltzmann equation, based on a collision integral in terms of phase-space occupation probabilities, is the most used approach to describe nuclear dynamics and which by construction has a Markovian character. By contrast, the extension of TDDFT to superfluid systems has similarities with the Baym and Kadanoff kinetic formalism, which, however, is formulated with much more complicated evolution equations with long-time memory terms and nonlocal interactions. The irreversibility of quantum dynamics is properly characterized using the canonical wave functions/natural orbitals and the associated canonical occupation probabilities, which provide the smallest possible representation of any fermionic many-body wave function. In this basis, one can evaluate the orbital entanglement entropy, which is an excellent measure of the nonequilibrium dynamics of an isolated system. To explore the phenomena of memory effects and irreversibility, we investigate the use of canonical wave functions/natural orbitals in nuclear many-body calculations, assessing their utility for static calculations, dynamics, and symmetry restoration. As the number of single-particle states is generally quite large, it is highly desirable to work in the canonical basis whenever possible, preferably with a cutoff. We show that truncating the number of canonical wave functions can be a valid approach in the case of static calculations, but that such a truncation is not valid for time-dependent calculations, as it leads to the violation of continuity equation, energy conservation, and other observables, as well as an inaccurate representation of the dynamics. Indeed, in order to describe the dynamics of a fissioning system within a TDDFT framework all the canonical states must be included in the calculation. Finally, we demonstrate that the canonical representation provides a very efficient basis for performing symmetry projections.
For quantum many-body systems with short-range correlations (SRCs), the intimate relationship between their magnitude, the behavior of the single-particle occupation probabilities at momenta larger than the Fermi momentum, and the entanglement entropy is a new qualitative aspect not studied and exploited yet. A large body of recent condensed matter studies indicates that the time evolution of the entanglement entropy describes the nonequilibrium dynamics of isolated and strongly interacting many-body systems, in a manner similar to the Boltzmann entropy, which is strictly defined for dilute and weakly interacting many-body systems. Both theoretical and experimental studies in nuclei and cold atomic gases have shown that the fermion momentum distribution has a generic behavior n(k)=C/k4n(k)=C/{k}^{4}n(k)=C/k4 at momenta larger than the Fermi momentum, due to the presence of SRCs, with approximately 20% of the particles having momenta larger than the Fermi momentum. The presence of the long momentum tails in the presence of SRCs changes the textbook relation between the single-particle kinetic energy and occupation probabilities, ${n}_{\text{mf}}(k)=1/{1+exp\ensuremath{\beta}[\ensuremath{\epsilon}(k)\ensuremath{-}\ensuremath{\mu}]}$ for momenta very different form the Fermi momentum, particularly for dynamics processes. SRCs induced high-momentum tails of the single-particle occupation probabilities increase the entanglement entropy of fermionic systems, which in its turn affects the dynamics of many nuclear reactions, such as heavy-ion collisions and nuclear fission.
The Boltzmann equation is the traditional framework in which one extends the time-dependent mean field classical description of a many-body system to include the effect of particle-particle collisions in an approximate manner. A semiclassical extension of this approach to quantum many-body systems was suggested by Uehling and Uhlenbeck in 1933 for both Fermi and Bose statistics, and many further developments of this approach are known as the Boltzmann-Uehling-Uhlenbeck (BUU) equations. Here I introduce a pure quantum version of the BUU type of equations, which is mathematically equivalent to a generalized time-dependent density functional theory extended to superfluid systems. As expected, during nonequilibrium processes the quantum Boltzmann one-body entropy increases during evolution.
Time-dependent density-functional theory is mathematically formulated through nonlinear coupled time-dependent three-dimensional partial differential equations, and it is natural to expect a strong sensitivity of its solutions to variations of the initial conditions, akin to the butterfly effect ubiquitous in classical dynamics. Since the Schr\"odinger equation for an interacting many-body system is, however, linear and mathematically the exact equations of the density-functional theory reproduce the corresponding one-body properties, it would follow that the Lyapunov exponents are also vanishing within a density-functional theory framework. Whether for realistic implementations of the time-dependent density-functional theory the question of the absence of the butterfly effect and whether the dynamics provided is indeed a predictable theory was never discussed. At the same time, since the time-dependent density-functional theory is a unique tool allowing us to study the nonequilibrium dynamics of strongly interacting many-fermion systems, the question of predictability of this theoretical framework is of paramount importance. Our analysis, for a number of quantum superfluid many-body systems (unitary Fermi gas, nuclear fission, and heavy-ion collisions) with a classical equivalent number of degrees of freedom O(1010)O({10}^{10})O(1010) and larger, suggests that its maximum Lyapunov exponents are negligible for all practical purposes.
In the time-dependent Hartree-Fock approximation, the fermions are assumed to interact only through the mean field and the collisions between particles are neglected. We formulate an extended time-dependent Hartree-Fock approximation which incorporates particle collisions due to the residual interaction, with the usual time-dependent Hartree-Fock approximation as the collisionless limit. It is obtained by a truncation of the Martin-Schwinger hierarchy at the second level and by using a simple representation of the one-body Green's function in terms of time-dependent occupation numbers. The final set of coupled equations consists of a modified time-dependent Hartree-Fock equation and a master equation for the occupation numbers. These results are physically transparent and describe properly the physics of the collision process. They may also be simple enough to be of practical use to study heavy-ion collisions or the dynamics of other fermion systems. Furthermore, as the configuration-space analog of the quantum Boltzmann equation, many important results concerning statistical dynamics are obtained. Concepts such as entropy, temperature, and local and thermal equilibrium can be quantitatively introduced. The well-known HHH theorem that entropy never decreases can be readily recovered. With the collision term explicitly exhibited, the macroscopic equations (equations of continuity, momentum flux, and energy) and their associated conservation theorems can also be derived. Analytic solutions for the master equation for simple cases lead to new "level crossing" formulas having characteristics distinctly different from the Landau-Zener level-crossing formula and illuminate the salient features as to how a nonequilibrium fermion system approaches thermal equilibrium.NUCLEAR REACTIONS Extension of time-dependent Hartree-Fock approximation. Collisions between particles. Master equation for occupation probabilities. Entropy, temperature, and thermal equilibrium. HHH theorem. Analytic solution of the master equation. New types of level crossing formula.
Classical molecular dynamics (MD) provides a powerful and widely used approach to determining thermodynamic properties by integrating the classical equations of motion of a system of atoms. Time-Dependent Density Functional Theory (TDDFT) provides a powerful and increasingly useful approach to integrating the quantum equations of motion for a system of electrons. TDDFT efficiently captures the unitary evolution of a many-electron state by mapping the system into a fictitious non-interacting system. In analogy to MD, one could imagine obtaining the thermodynamic properties of an electronic system from a TDDFT simulation in which the electrons are excited from their ground state by a time-dependent potential and then allowed to evolve freely in time while statistical data are captured from periodic snapshots of the system. For a variety of systems (e.g., many metals), the electrons reach an effective state of internal equilibrium due to electron-electron interactions on a time scale that is short compared to electron-phonon equilibration. During the initial time-evolution of such systems following electronic excitation, electron-phonon interactions should be negligible, and therefore, TDDFT should successfully capture the internal thermalization of the electrons. However, it is unclear how TDDFT represents the resulting thermal state. In particular, the thermal state is usually represented in quantum statistical mechanics as a mixed state, while the occupations of the TDDFT wavefunctions are fixed by the initial state in TDDFT. We work to address this puzzle by (A) reformulating quantum statistical mechanics so that thermodynamic expectations can be obtained as an unweighted average over a set of many-body pure states and (B) constructing a family of non-interacting (single determinant) TDDFT states that approximate the required many-body states for the canonical ensemble.
In a previous publication [H. S. K\"ohler, Phys. Rev. C 51, 3232 (1995)] equilibration rates were studied for an extended system of nonequilibrium nuclear matter. The two-time Green's functions in the Kadanoff-Baym (KB) formalism were solved numerically. These quantum-mechanical calculations were compared with the Markovian (semi)classical Uehling-Uhlenbeck collision term often used in the analysis of collisions between heavy ions. The equilibration was found to be substantially slowed down by quantum effects. The theoretical as well as experimental study of nonequilibrium systems is of course of great interest in many areas of physics, e.g., within the realm of quantum transport in solid state devices. On the theoretical side various methods and approximations are the subject of intensive study. By the KB ansatz, for example, the equations can be simplified to a one-time kinetic equation while preserving the non-Markovian character. The generalized KB (GKB) ansatz of Lipavsky, Spicka, and Velicky [Phys. Rev. B 34, 6933 (1986)] is often preferred. In this paper approximations based upon the GKB ansatz are discussed in relation to the exact KB formalism. Numerical comparisons are made for both the strongly interacting nuclear medium as well as an electron plasma. A non-Markovian collision integral, including memory effects in a quasiparticle approximation, is often discussed in the literature. It is found that this approximation appreciably overestimates the collision rates even more than the classical (Boltzmann) approximation. The inclusion of a width in the spectral function, i.e., going beyond the quasiparticle approximation, gives considerable improvement. The competition between the memory and correlation effects is found to lead to an anomalous saturation of the relaxtion rate. \textcopyright{} 1996 The American Physical Society.