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arXiv:nucl-th/0605033

Quantum Monte-Carlo methods and exact treatment of the two-body problem with Hartree-Fock Bogoliubov states

Denis Lacroix A

Published May 16, 2006• 0 citations
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Abstract

In this article, we show that the exact two-body problem can be replaced by quantum jumps between densities written as $D=| Ψ_a \right> \left< Ψ_b |$ where $| Ψ_a \right>$ and $| Ψ_b \right>$ are vacuum for different quasi-particles operators. It is shown that the stochastic process can be written as a Stochastic Time-Dependent Hartree-Fock Bogoliubov theory (Stochastic TDHFB) for the generalized density ${\cal R}$ associated to $D$ where ${\cal R}^2 = {\cal R}$ along each stochastic trajectory.

DOI
10.48550/arxiv.nucl-th/0605033

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arXiv:cond-mat/0307745•Jul 30, 2003•1 citation
In this article, we show that the exact two-body problem can be replaced by quantum jumps between densities written as D=| Ψ_a \right> \left< Ψ_b | where | Ψ_a \right> and | Ψ_b \right> are vacuum for different quasi-particles operators. It is shown that the stochastic process can be written as a Stochastic Time-Dependent Hartree-Fock Bogoliubov theory (Stochastic TDHFB) for the generalized density R{\cal R}R associated to DDD where R2=R{\cal R}^2 = {\cal R}R2=R along each stochastic trajectory.
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.
The time-dependent fermionic Hartree-Fock equations can be stochastically extended in such a way as to become the exact representation of quantum dynamics. This fact was first observed in the work of Juillet and Chomaz [Phys. Rev. Lett. 88, 142503 (2002)]. During the past decade, this observation has led to the emergence of a whole family of stochastic wave-function methods for fermions. The common feature of all these methods is that they are based on the expansion of the density operator over the dyadic product of the two fermionic Slater determinant states. In this work, we develop a unified and rigorous foundation for this family of methods. We find a general form of stochastic equations and describe the sufficient conditions under which these methods converge towards exact quantum dynamics. To achieve these goals, we employ the representation of quantum dynamics in generalized phase space. In particular, we consider the quasiprobability distributions which emerge in these stochastic methods and their master equations. It is shown that the convergence towards exact quantum dynamics is controlled by the problem of boundary terms. We provide an example of stochastic Hartree-Fock method which is well-defined and free from this problem.
While superfluidity is accurately grasped with a state that explicitly breaks the particle number symmetry, a precise description of phenomena such as the particle transfer during heavy-ion reactions can only be achieved by considering systems with good particle numbers. We investigate the possibility to restore particle number in many-body dynamical problems by mixing up several time-dependent Hartree-Fock-Bogolyubov (TDHFB) trajectories. In our approach, each trajectory is independent from the others and the quantum mixing between trajectories is deduced from a variational principle. The associated theory can be seen as a simplified version of the multiconfiguration TDHFB (MC-TDHFB) theory. Its accuracy to tackle the problem of symmetry restoration in dynamical problems is illustrated for the case of two superfluid systems that exchange particles during a short time. In Phys. Rev. C 97, 034627 (2018), using a schematic model where two systems initially described by a pairing Hamiltonians are coupled during a short contact time, it was demonstrated that statistical mixing of TDHFB trajectories can only qualitatively describe the transfer process and that a fully quantum treatment is mandatory. We show here that the present MC-TDHFB approach gives an excellent agreement with the exact solution when the two superfluids are the same (symmetric case) or different (asymmetric case) and from weak to strong interaction strength. Finally, we discuss the benefits and bottleneck of this method in view of its application to realistic systems.
Abstract The so-called phaseless quantum Monte-Carlo method currently offers one of the best performing theoretical framework to investigate interacting Fermi systems. It allows to extract an approximate ground-state wavefunction by averaging independent-particle states undergoing a Brownian motion in imaginary-time. Here, we extend the approach to a random walk in the space of Hartree–Fock–Bogoliubov (HFB) vacua that are better suited for superconducting or superfluid systems. Well-controlled statistical errors are ensured by constraining stochastic paths with the help of a trial wavefunction. It also guides the dynamics and takes the form of a linear combination of HFB ansätze. Estimates for the observables are reconstructed through an extension of Wick’s theorem to matrix elements between HFB product states. The usual combinatory complexity associated to the application of this theorem for four- and more- body operators is bypassed with a compact expression in terms of Pfaffians. The limiting case of a stochastic motion within Slater determinants but guided with HFB trial wavefunctions is also considered. Finally, exploratory results for the spin-polarized Hubbard model in the attractive regime are presented.
An extension of the Hartree–Fock–Bogoliubov (HFB) theory of degenerate Bose systems in which the coupling between one and two quasi-particles is taken into account is developed. The excitation operators are written as linear combinations of one and two HFB quasi-particles. Excitation energies and quasi-particle amplitudes are given by generalized Bogoliubov equations. The excitation spectrum has two branches. The first one is a discrete branch which is gapless and has a phonon character at large wavelength and, contrarily to HFB, is always stable. This branch is detached from a second, continuum branch whose threshold, at fixed total momentum, coincides with the two quasi-particle threshold of the HFB theory. The gap between the two branches at P = 0 is twice the HFB gap, which thus provides for the relevant energy scale. Numerical results for a specific case are given.
We present a generalization of the Hartree-Fock Bogoliubov (HFB) theory in which the coupling between one and two quasi-particles is taken into account.This is done by writing the excitation operators as linear combinations of one and two HFB quasi-particles. The excitation energies and the quasi-particle amplitudes are given by generalized Bogoliubov equations. The excitation spectrum has two branches. The first one is a discrete branch which is gapless and has a phonon character at large wave-length and, contrarily to HFB, is always stable. This branch is detached from a continuum branch whose threshold, at fixed total momentum, coincides with the two quasi-particle threshold of the HFB theory. The gap between these two branches at P=0 is equal to two times the HFB gap, which then provides for the relevant energy scale. We also give numerical results for a specific case.