We present a formalism to describe collisional correlations responsible for thermalization effects in finite quantum systems . The approach consists in a stochastic extension of time dependent mean field theory. Correlations are treated in time dependent perturbation theory and loss of coherence is assumed at some time intervals allowing a stochastic reduction of the correlated dynamics in terms of a stochastic ensemble of time dependent mean-fields. This theory was formulated long ago in terms of density matrices but never applied in practical cases because of its complexity. We propose here a reformulation of the theory in terms of wave functions and use a simplified 1D model of cluster and molecules allowing to test the theory in a schematic but realistic manner. We illustrate the performance in terms of several observables, in particular global moments of the density matrix and single particle entropy built on occupation numbers. The occupation numbers remain fixed in time dependent mean-field propagation and change when evaluating the correlations, then taking fractional values. They converge asymptotically towards Fermi distributions which is a clear indication of thermalization.
We present a formalism to describe collisional correlations responsible for thermalization effects in finite quantum systems . The approach consists in a stochastic extension of time dependent mean field theory. Correlations are treated in time dependent perturbation theory and loss of coherence is assumed at some time intervals allowing a stochastic reduction of the correlated dynamics in terms of a stochastic ensemble of time dependent mean-fields. This theory was formulated long ago in terms of density matrices but never applied in practical cases because of its complexity. We propose here a reformulation of the theory in terms of wave functions and use a simplified 1D model of cluster and molecules allowing to test the theory in a schematic but realistic manner. We illustrate the performance in terms of several observables, in particular global moments of the density matrix and single particle entropy built on occupation numbers. The occupation numbers remain fixed in time dependent mean-field propagation and change when evaluating the correlations, then taking fractional values. They converge asymptotically towards Fermi distributions which is a clear indication of thermalization.
We present a fully quantum mechanical treatment of collisional correlations beyond mean-field dynamics. Correlations are handled by an ensemble of mean-field states emerging from a stochastic propagation scheme. This is done by first propagating two-body correlations in time-dependent perturbation theory for a certain time span, reducing the coherently correlated state into an incoherent sum of two-particle-two-hole states, and then sampling this state into an ensemble of mean-field states according to the jump probability obtained from perturbation theory. The scheme is applied to a simple 1D test case calibrated to typical scales of molecules and clusters. Even for the small system size and low dimension, the scheme produces robust results. Occupation numbers and entropy show steady relaxation towards thermal equilibrium.
Abstract We propose a collisional extension of time-dependent mean-field theories on the basis of a recently proposed stochastic extension of mean-field dynamics (stochastic time-dependent Hartree–Fock, STDHF). The latter theory is unfortunately too involved to envision practical applications in realistic systems in the near future and is thus bound to model systems. It is also hard to explore moderate to low energies with STDHF, because of vanishing transition probabilities that are impossible to sample properly. For such moderately excited situations covering small fluctuations, we compactify sampling by employing the same average mean field for all STDHF trajectories. The new approach, coined average STDHF (ASTDHF), ignores the fluctuations of the mean field but still accounts correctly for the collisional correlations responsible for dissipative features on top of mean-field dynamics. We detail the main features of the new approach in relation to existing equations, in particular quantum kinetic theories. The new theory is directly connected to STDHF, both formally and practically. We thus discuss in detail how the two approaches are related to each other. We apply the new scheme to illustrative examples taking as benchmark STDHF dynamics in 1D. ASTDHF provides results that are in remarkable agreement with the more elaborate STDHF. It makes it a promising approach to deal with dissipative dynamics in finite quantum systems, because of its moderate cost allowing applications in realistic systems and the possibility of exploring any excitation energy range where collisional correlations are expected to play a role.
We discuss extensions of time-dependent mean-field theories such as time-dependent local density approximation (TDLDA) in order to include incoherent dynamical correlations, which are known to play a key role in far-off equilibrium dynamics. We focus here on the case of irradiation dynamics in clusters and molecules. The field, still largely unexplored, requires quantum approaches which represents a major formal and computational effort. We present several approaches we have investigated to address such an issue. We start with time-dependent current-density functional theory (TDCDFT), known to provide damping in the linear regime and explore its capability far-off equilibrium. We observe difficulties with the scaling of relaxation times with deposited energy. We next briefly discuss semi-classical approaches which deliver kinetic equations applicable at sufficiently large excitation energies. We then consider a first quantum kinetic equation at the level of a simplified, though rather elaborate in its content, relaxation time approximation (RTA). Thanks to its sophistication, the method allows us to address numerous realistic irradiation scenarios beyond the usual domain of reliability of such theories. We demonstrate in particular the key role played by dense spectral regions in the impact of dissipation in the response of the irradiated system. RTA nevertheless remains a phenomenological approach which calls for more fundamental descriptions. This is achieved by a stochastic extension of mean field theory, coined stochastic time dependent Hartree–Fock (STDHF), which provides an ensemble description of far-off equilibrium dynamics. The method is equivalent to a quantum kinetic equation complemented by a stochastic collision term. STDHF clearly leads to proper thermalization behaviors in 1D test systems considered here. It remains limited by its ensemble nature which requires possibly huge ensembles to properly sample small transition rates. An alternative approach, coined average STDHF (ASTDHF), consists in overlooking mean field fluctuations of STDHF. ASTDHF provides a robust tool, properly matching STDHF when possible and allowing extension to realistic dynamical scenarios in full 3D. It can also be used in open systems to explore, as done in RTA, the competition between ionization and dissipation.
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.
Assuming that the effect of the residual interaction beyond the mean field is weak and has a short memory time, two approximate treatments of correlation in fermionic systems by means of the Markovian quantum jump are presented. A simplified scenario for the introduction of fluctuations beyond the mean field is presented first. In this theory, part of the quantum correlations between the residual interaction and the one-body density matrix are neglected and jumps occur between many-body densities formed of pairs of states $D=|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}\ensuremath{\langle}{\ensuremath{\Phi}}_{b}|/\ensuremath{\langle}{\ensuremath{\Phi}}_{b}|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}$, where $|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}$ and $|{\ensuremath{\Phi}}_{b}\ensuremath{\rangle}$ are antisymmetrized products of single-particle states. The underlying stochastic mean-field theory is discussed and is applied to the monopole vibration of a spherical 40Ca nucleus under the influence of a statistical ensemble of two-body contact interactions. This framework is however too simplistic to account for both fluctuation and dissipation. In the second part of this work, an alternative quantum jump method is obtained without making the approximation on quantum correlations. By restricting to two-particle--two-hole residual interactions, the evolution of the one-body density matrix of a correlated system is transformed into a Lindblad equation. The associated dissipative dynamics can be simulated by quantum jumps between densities written as $D=|\ensuremath{\Phi}\ensuremath{\rangle}\ensuremath{\langle}\ensuremath{\Phi}|$, where $|\ensuremath{\Phi}\ensuremath{\rangle}$ is a normalized Slater determinant. The associated stochastic Schr\"odinger equation for single-particle wave functions is given.
We investigate the equilibration and thermalization properties of quantum systems interacting with a finite dimensional environment. By exploiting the concept of time averaged states, we introduce a completely positive map which allows to describe in a quantitative way the dependence of the equilibrium state on the initial condition. Our results show that the thermalization of quantum systems is favored if the dynamics induces small system-environment correlations, as well as small changes in the environment, as measured by the trace distance.