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Physical Review A

Stochastic time-dependent Hartree-Fock methods for fermions: Quasiprobability distributions, master equations, and convergence towards exact quantum dynamics

Evgeny Polyakov

Published Feb 23, 2016• 1 citation
Publisher

Abstract

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.

DOI
10.1103/physreva.93.022116

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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.
Quasiprobability distributions emerging in the stochastic wave-function method of Carusotto et al. [Phys. Rev. A 63, 023606 (2001)] are investigated. We show that there are actually two types of quasiprobabilities. The first one, the ``diagonal Hartree-Fock state projection'' representation, is useful in representing the initial conditions for stochastic simulation in the most compact form. It defines antinormally ordered expansion of the density operator and normally ordered mapping of the observables to be averaged. We completely characterize the equivalence classes of this phase-space representation. The second quasiprobability distribution, the ``nondiagonal Hartree-Fock state projection'' representation, extends the first one in order to achieve stochastic representation of the quantum dynamics. We demonstrate how the differential identities of the stochastic ansatz generate the automorphisms of this phase-space representation. These automorphisms turn the stochastic representation into a gauge theory. The gauge transformations of the quasiprobability master equation are described. In particular, it is the analyticity of the stochastic ansatz that allows one to transform the master equation into the genuine Fokker-Planck equation. We demonstrate how the different variants of the stochastic wave-function method can be constructed, first by choosing a certain optimality criteria or constraints, and then by satisfying these criteria with a suitable choice of gauge. The problem of boundary terms is considered. It is demonstrated that the simple scheme with Fock states of Carusotto et al. is not subjected to this problem.
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.
We investigate a reformulation of the dynamics of interacting fermion systems in terms of a stochastic extension of time-dependent Hartree-Fock equations. From a path-integral representation of the evolution operator, we show that the exact N-body state can be interpreted as a coherent average over Slater determinants evolving in a random mean-field. The imaginary time propagation is also presented and gives a similar scheme which converges to the exact ground state. In addition, the growth of statistical errors is examined to show the stability of this stochastic formulation.
We introduce the fermionized time-dependent Hartree-Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact dynamics in the case of free fermions and can efficiently handle non-local string operators arising from long-range interactions via transition matrix elements between non-orthogonal Slater determinants. We show that the fTDHF method can be implemented on a classical computer with a cost that scales polynomially with system size, and linearly with the time steps. We benchmark fTDHF against exact dynamics on three separate spin-1/2 models, representing adiabatic preparation of states with long-range correlations, disorder-driven observation of many-body localization, and particle production in the Schwinger model. For each of these systems, fTDHF is shown to reproduce the qualitative dynamics generated by the exact evolutions, while maintaining a simple physical picture due to its mean-field nature.
A Gaussian operator representation for the many-body density matrix of fermionic systems, developed by Corney and Drummond [Phys. Rev. Lett. 93, 260401 (2004)], is used to derive approximate decoupling schemes for their dynamics. In this approach the reduced single electron density-matrix elements serve as stochastic variables which satisfy an exact Fokker-Planck equation. The number of variables scales as $\ensuremath{\sim}{N}^{2}$ rather than $\ensuremath{\sim}\text{exp}(N)$ with the basis set size, and the time-dependent Hartree-Fock approximation (TDHF) is recovered in the ``classical'' limit. An approximate closed set of equations of motion for the one- and two-particle reduced density matrices provides a direct generalization of the TDHF.
In this work we investigate the exact classical stochastic representations of many-body quantum dynamics.We focus on the representations in which the quantum states and the observables are linearly mapped onto classical quasiprobability distributions and functions in a certain (abstract) phase space.We demonstrate that when such representations have regular mathematical properties, they are reduced to the expansions of the density operator over a certain overcomplete operator basis.Our conclusions are supported by the fact that all the stochastic representations currently known in the literature (quantum mechanics in generalized phase space and, as it recently has been shown by us, the stochastic wave-function methods) have the mathematical structure of the above-mentioned type.We illustrate our considerations by presenting the recently derived operator mappings for the stochastic wave-function method.