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arXiv:quant-ph/0509038 · Physical Review C

Stochastic mean-field dynamics for fermions in the weak-coupling limit

Denis Lacroix A

Published Apr 17, 2006• 7 citations
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Abstract

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 $^{40}\mathrm{Ca}$ 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.

DOI
10.1103/physrevc.73.044311

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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=∣\ensuremathΦa\ensuremath⟩\ensuremath⟨\ensuremathΦb∣/\ensuremath⟨\ensuremathΦb∣\ensuremathΦa\ensuremath⟩D=|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}\ensuremath{\langle}{\ensuremath{\Phi}}_{b}|/\ensuremath{\langle}{\ensuremath{\Phi}}_{b}|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}D=∣\ensuremathΦa​\ensuremath⟩\ensuremath⟨\ensuremathΦb​∣/\ensuremath⟨\ensuremathΦb​∣\ensuremathΦa​\ensuremath⟩, where ∣\ensuremathΦa\ensuremath⟩|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}∣\ensuremathΦa​\ensuremath⟩ and ∣\ensuremathΦb\ensuremath⟩|{\ensuremath{\Phi}}_{b}\ensuremath{\rangle}∣\ensuremathΦb​\ensuremath⟩ 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^{40}\mathrm{Ca}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=∣\ensuremathΦ\ensuremath⟩\ensuremath⟨\ensuremathΦ∣D=|\ensuremath{\Phi}\ensuremath{\rangle}\ensuremath{\langle}\ensuremath{\Phi}|D=∣\ensuremathΦ\ensuremath⟩\ensuremath⟨\ensuremathΦ∣, where ∣\ensuremathΦ\ensuremath⟩|\ensuremath{\Phi}\ensuremath{\rangle}∣\ensuremathΦ\ensuremath⟩ is a normalized Slater determinant. The associated stochastic Schr"odinger equation for single-particle wave functions is given.
We show that the dynamics of interacting fermions can be exactly replaced by a quantum jump theory in the many-body density matrix space. In this theory, jumps occur between densities formed of pairs of Slater determinants, ${D}_{\mathit{ab}}=|{\ensuremath{\Phi}}_{a}\ensuremath{\rangle}\ensuremath{\langle}{\ensuremath{\Phi}}_{b}|$, where each state evolves according to the stochastic Schr\"odinger equation given by O. Juillet and Ph. Chomaz [Phys. Rev. Lett. 88, 142503 (2002)]. A stochastic Liouville-von Neumann equation is derived as well as the associated. Bogolyubov-Born-Green-Kirwood-Yvon hierarchy. Due to the specific form of the many-body density along the path, the presented theory is equivalent to a stochastic theory in one-body density matrix space, in which each density matrix evolves according to its own mean-field augmented by a one-body noise. Guided by the exact reformulation, a stochastic mean-field dynamics valid in the weak coupling approximation is proposed. This theory leads to an approximate treatment of two-body effects similar to the extended time-dependent Hartree-Fock scheme. In this stochastic mean-field dynamics, statistical mixing can be directly considered and jumps occur on a coarse-grained time scale. Accordingly, numerical effort is expected to be significantly reduced for applications.
In the stochastic mean-field (SMF) approach, an ensemble of initial values for a selected set of one-body observables is formed by stochastic sampling from a phase-space distribution that reproduces the initial quantum fluctuations. Independent mean-field evolutions are performed with each set of initial values followed by averaging over the resulting ensemble. This approach has been recently shown to be rather versatile and accurate in describing the correlated dynamics beyond the independent particle picture. In the original formulation of SMF, it was proposed to use a Gaussian assumption for the phase-space distribution. This assumption turns out to be rather effective when the dynamics of an initially uncorrelated state is considered, which was the case in all applications of this approach up to now. Using the Lipkin-Meshkov-Glick (LMG) model, we show that such an assumption might not be adequate if the quantum system under interest is initially correlated and presents configuration mixing between several Slater determinants. In this case, a more realistic description of the initial phase-space is necessary. We show that the SMF approach can be advantageously combined with standard methods to describe phase-space in quantum mechanics. As an illustration, the Husimi distribution function is used here to obtain a realistic representation of the phase-space of a quantum many-body system. This method greatly improves the description of initially correlated fermionic many-body states. In the LMG model, while the Gaussian approximation failed to describe these systems in all interaction strength range, the novel approach gives a perfect agreement with the exact evolution in the weak coupling regime and significantly improves the description of correlated systems in the strong coupling regime.
The quantum dynamics of fermionic or bosonic many-body systems following external excitation can be successfully studied using two-time nonequilibrium Green's functions (NEGF) or single-time reduced density matrix methods. Approximations are introduced via a proper choice of the many-particle self-energy or decoupling of the BBGKY hierarchy. These approximations are based on Feynman's diagram approaches or on cluster expansions into single-particle and correlation operators. Here, we develop a different approach where, instead of equations of motion for the many-particle NEGF (or density operators), single-time equations for the correlation functions of fluctuations are analyzed. We present a derivation of the first two equations of the alternative hierarchy of fluctuations and discuss possible decoupling approximations. In particular, we derive the polarization approximation (PA) which is shown to be equivalent to the single-time version [following by applying the generalized Kadanoff-Baym ansatz (GKBA)] of the nonequilibrium GW approximation with exchange effects of NEGF theory, for weak coupling. The main advantage of the quantum fluctuations approach is that the standard ensemble average can be replaced by a semiclassical average over different initial realizations, as was demonstrated before by Lacroix and co-workers [see e.g. D. Lacroix et al., Phys. Rev. B, 2014, 90, 125112]. Here, we introduce the stochastic GW (SGW) approximation and the stochastic polarization approximation (SPA) which are demonstrated to be equivalent to the single-time GW approximation without and with exchange, respectively, in the weak coupling limit. In addition to the standard stochastic approach to sample initial configurations, we also present a deterministic approach. Our numerical tests confirm that our approach has the same favorable linear scaling with the computation time as the recently developed G1-G2 scheme [Schluenzen et al., Phys. Rev. Lett., 2020, 124, 076601]. At the same time, the SPA and SGW approaches scale more favorably with the system size than the G1-G2 scheme, allowing to extend nonequilibrium GW calculations to bigger systems.
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.
In the present note, a summary of selected aspects of timedependent mean-field theory is first recalled. This approach is optimized to describe one-body degrees of freedom. A special focus is made on how this microscopic theory can be reduced to a macroscopic dynamic for a selected set of collective variables. Important physical phenomena like adiabaticity/diabaticity, one-body dissipation or memory effect are discussed. Special aspects related to the use of a time-dependent density functional instead of a time-dependent Hartree-Fock theory based on a bare hamiltonian are underlined. The absence of proper description of complex internal correlations however strongly impacts the predictive power of mean-field. A brief overview of theories going beyond the independent particles/quasi-particles theory is given. Then, a special attention is paid for finite fermionic systems at low internal excitation. In that case, quantum fluctuations in collective space that are poorly treated at the meanfield level, are important. Several approaches going beyond mean-field, that are anticipated to improve the description of quantum fluctuations, are discussed: the Balian-V´en´eroni variational principle, the Time-Dependent Random Phase Approximation and the recently proposed Stochastic Mean-Field theory. Relations between these theories are underlined as well as their advantages and shortcomings.
Standard methods used for computing the dynamics of a quantum many-body system are the mean-field (MF) approximations such as the time-dependent Hartree-Fock (TDHF) approach. Even though MF approaches are quite successful, they suffer some well-known shortcomings, one of which is insufficient dissipation of collective motion. The stochastic mean-field approach (SMF), where a set of MF trajectories with random initial conditions are considered, is a good candidate to include dissipative effects beyond mean field. In this approach, the one-body density matrix elements are treated initially as a set of stochastic Gaussian c numbers that are adjusted to reproduce first and second moments of collective one-body observables. It is shown that the predictive power of the SMF approach can be further improved by relaxing the Gaussian assumption for the initial probabilities. More precisely, using Gaussian or uniform distributions for the matrix elements generally leads to overdamping for long times, whereas distributions with smaller kurtosis lead to much better reproduction of the long time evolution.