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Nanosystems Physics Chemistry Mathematics

Exact classical stochastic representations of the many-body quantum dynamics

Evgeny Polyakov, P. N. Vorontsov‐Velyaminov

Published Aug 28, 2015• 1 citation
Publisher

Abstract

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.

DOI
10.17586/2220-8054-2015-6-4-501-512

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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.
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.
In Paper I of this investigation a new calculus for functions of noncommuting operators was developed, based on the notion of mapping of operators onto ccc-number functions. With the help of this calculus, a general theory is formulated, in the present paper, of phase-space representation of quantum-mechanical systems. It is shown that there is a whole class of such representations, one associated with each type of mapping, the simplest one being the well-known representation due to Weyl. For each representation, the quantum-mechanical expectation value of an operator is found to be expressible in the form of a phase-space average of classical statistical mechanics. The phase-space distribution functions are, however, not true probabilities, in general. The phase-space forms of the main quantum-mechanical equations of motion are obtained and are found to have the form of a generalized Liouville equation. The phase-space form of the Bloch equation for the density operator of a quantum system in thermal equilibrium is also derived. The generalized characteristic functions of boson systems are defined and their main properties are studied. The equations of motion for the characteristic functions are also derived. As an illustration of the theory, a generalized stochastic description of a quantized electromagnetic field is obtained.
Among the famous formulations of quantum mechanics, the stochastic picture developed since the middle of the last century remains one of the less known ones. It is possible to describe quantum mechanical systems with kinetic equations of motion in configuration space based on conservative diffusion processes. This leads to the representation of physical observables through stochastic processes instead of self-adjoint operators. The mathematical foundations of this approach were laid by Edward Nelson in 1966. It allows a different perspective on quantum phenomena without necessarily using the wave-function. This article recaps the development of stochastic mechanics with a focus on variational and extremal principles. Furthermore, based on recent developments of optimal control theory, the derivation of generalized canonical equations of motion for quantum systems within the stochastic picture are discussed. These so-called quantum Hamilton equations add another layer to the different formalisms from classical mechanics that find their counterpart in quantum mechanics.
The review of new formulation of conventional quantum mechanics where the quantum states are identified with probability distributions is presented. The invertible map of density operators and wave functions onto the probability distributions describing the quantum states in quantum mechanics is constructed both for systems with continuous variables and systems with discrete variables by using the Born's rule and recently suggested method of dequantizer-quantizer operators. Examples of discussed probability representations of qubits (spin-1/2, two-level atoms), harmonic oscillator and free particle are studied in detail. Schrödinger and von Neumann equations, as well as equations for the evolution of open systems, are written in the form of linear classical-like equations for the probability distributions determining the quantum system states. Relations to phase-space representation of quantum states (Wigner functions) with quantum tomography and classical mechanics are elucidated.
A quantum mechanical representation suitable for studying the time evolution of quantum densities in phase space is proposed and examined in detail. This representation on ℒ2 (2) phase space is based on definitions of the operators P̂ and Q̂ in phase space that satisfy various correspondences for the Liouville equation in classical and quantum phase space, as well as quantum position and momentum ℒ2 (1) spaces. The definitions presented here, P̂=p/2−iℏ∂/∂q and Q̂=q/2+iℏ∂/∂p, are related to definitions that have been recently proposed [J. Chem. Phys. 93, 8862 (1990)]. The resulting quantum phase space representation shares many of the mathematical properties of usual representations in coordinate and momentum spaces. Within this representation, time evolution equations for complex-valued functions (wave functions) and their square magnitudes (distribution functions) are derived, and it is shown that the coordinate and momentum space time evolution equations can be recovered by a simple Fourier projection. The phase space quantum probability conservation equation obtained is a good illustration of the quantization rule that requires one to replace the classical Poisson bracket between the Hamiltonian and the probability density with the quantum commutator between the corresponding operators. The possible classical analogs to quantum probabilities densities are also considered and some of the present results are illustrated for the dynamics of the coherent state.