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Multiscale Modeling and Simulation

A Non-Markovian Phase Space Approach to Schrödinger Dynamics: The Space-Time Wigner Transform

José Luis López, Juan Soler

Published Jan 1, 2016• 3 citations
Publisher

Abstract

A phase space description of Schrödinger dynamics is provided in terms of a quantum kinetic formalism relying on the introduction of an appropriate extension of the well-known Wigner transform, also accounting for time delocalizations. This “space-time Wigner distribution,” built up in the framework of two-time correlation functions, is shown to be governed by a non-Markovian, integro-differential equation of convolution type. Its utility in investigating long time dynamics of quantum systems is also discussed and illustrated with some examples.

DOI
10.1137/15m101899x

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A phase space description of Schrödinger dynamics is provided in terms of a quantum kinetic formalism relying on the introduction of an appropriate extension of the well-known Wigner transform, also accounting for time delocalizations. This “space-time Wigner distribution,” built up in the framework of two-time correlation functions, is shown to be governed by a non-Markovian, integro-differential equation of convolution type. Its utility in investigating long time dynamics of quantum systems is also discussed and illustrated with some examples.
An attempt is made to interpret quantum mechanics as a statistical theory, or more exactly as a form of non-deterministic statistical dynamics. The paper falls into three parts. In the first, the distribution functions of the complete set of dynamical variables specifying a mechanical system (phase-space distributions), which are fundamental in any form of statistical dynamics, are expressed in terms of the wave vectors of quantum theory. This is shown to be equivalent to specifying a theory of functions of non-commuting operators, and may hence be considered as an interpretation of quantum kinematics . In the second part, the laws governing the transformation with time of these phase-space distributions are derived from the equations of motion of quantum dynamics and found to be of the required form for a dynamical stochastic process. It is shown that these phase-space transformation equations can be used as an alternative to the Schrödinger equation in the solution of quantum mechanical problems, such as the evolution with time of wave packets, collision problems and the calculation of transition probabilities in perturbed systems; an approximation method is derived for this purpose. The third part, quantum statistics , deals with the phase-space distribution of members of large assemblies, with a view to applications of quantum mechanics to kinetic theories of matter. Finally, the limitations of the theory, its uniqueness and the possibilities of experimental verification are discussed.
Existing quantum algorithms for simulating dynamical systems -- from Hamiltonian simulation to linear and nonlinear differential equations solvers -- simulate Markovian dynamics, in which the system's future evolution depends solely on its current state. We turn our attention to developing quantum algorithms for non-Markovian dynamical systems where the system's future evolution depends on its past history and thus has memory. Specifically, we develop efficient algorithms for linear Volterra integro-differential equations (VIDEs) with a convolution memory kernel that output a quantum state encoding the state description over a time interval or at a particular time. Given efficient circuits for the problem inputs, our algorithms achieve an exponential speedup in system size over existing classical algorithms. We develop an algorithm for general kernels assuming that M<1\textsf{M} < 1M<1, where M\textsf{M}M characterizes the strength of the memory term relative to the dissipation of the Markovian part of the dynamics. We complement this with lower bounds for general-kernel VIDEs when M≥1\textsf{M} \geq 1M≥1, showing that the problem becomes intractable for a family of systems. However, by specializing to structured kernels which admit concise decompositions over exponentials, we develop efficient quantum algorithms even when M≥1\textsf M \geq 1M≥1 by converting the VIDE into a larger set of ODEs, a procedure which we call Markovianization. As an application of the overall framework, we discuss the Mori-Zwanzig formalism used in open quantum systems and fluid dynamics. Overall, our results expand the range of dynamical systems that quantum computers can simulate efficiently.
The Weyl transform is applied in quantum dynamics to derive and extend Moyal's statistical theory of phase-space distributions for noncommuting coordinate and momentum operators. The distinction is made between Weyl transforms in Schrödinger and Heisenberg pictures; the general case of time-dependent Hamiltonians is considered. The Wigner function for the probability distribution in a phase space of Cartesian coordinates Q and momenta K propagates according to a conditional probability P(t, Q, K | t0, Q0, K0), which is exhibited as a Feynman path integral in phase space. Properties of P(t, Q, K | t0, Q0, K0) are developed; it is expressed in terms of the quantum generalization of the classical Liouville operator. The Weyl transform of a Heisenberg operator propagates according to P(t, Q0, K0 | t0, Q, K) which is also given as a Feynman path integral. An equation for the time evolution of Weyl transforms of Heisenberg operators is obtained, according to which the transform of Heisenberg coordinate and momentum operators obey a quantum form of Hamilton's equations of motion. If the initial density operator of the system commutes with the coordinate operator, then the state of the system is a mixture of pure coordinate states; the spectrum of the density operator in this case is continuous. For a Heisenberg operator AH(t) with Weyl transform AH(t, Q, K), the function A(t,Q)=∫dKAH(t,Q,K) is the expectation at time t of the dynamical property for a quantum system initially in a pure state of coordinate Q; it is the quantum-mechanical generalization of the dynamical property of the system along the classical trajectory in configuration space at time t. The probability amplitude for the time dependence of A(t,Q) can be expressed as a Feynman path integral with a Heisenberg Lagrangian. The amplitude of the conditional probability P(t, Q | t0, Q0) considered by Feynman is expressed as a path integral with a Schrödinger Lagrangian. The velocity in the Heisenberg Lagrangian is the negative of that in the Schrödinger Lagrangian of Feynman, but it agrees with the velocity appearing in the Hamiltonian equations. It is the Heisenberg Lagrangian that is the Lagrangian of classical dynamics. For a particle whose potential energy is a function of position, a quantum form of Newton's second law is obtained. An extension of the formalism to non-Cartesian coordinate systems is given.
In this paper we formulate a new stochastic description of quantum mechanics in phase space. The theory of phase-space representations of quantum mechanics, initiated by Wigner, Groenewold, and Moyal and systematized recently by Agarwal and Wolf is essentially a single-time theory, in that it deals only with the quantum-mechanical joint distribution functions for position and momentum at a single instant of time. We develop a natural multitime extension of such a single-time theory. We consider a class of multitime phase-space distribution functions such that an arbitrary quantum multitime correlation function can be expressed as a phase-space average of the form encountered in classical stochastic theories. We study the nonclassical features of these multitime distribution functions and show that they may be considered as characterizing a generalized stochastic process in phase space. We demonstrate that the multitime distribution functions that correspond to Hamiltonian evolution of isolated quantum systems satisfy a certain condition that may be regarded as characterizing a generalized Markov process. We also investigate certain special features of the generalized stochastic processes that characterize the evolution of open systems.
In this paper we formulate a new stochastic description of quantum mechanics in phase space. The theory of phase-space representations of quantum mechanics, initiated by Wigner, Groenewold, and Moyal and systematized recently by Agarwal and Wolf is essentially a single-time theory, in that it deals only with the quantum-mechanical joint distribution functions for position and momentum at a single instant of time. We develop a natural multitime extension of such a single-time theory. We consider a class of multitime phase-space distribution functions such that an arbitrary quantum multitime correlation function can be expressed as a phase-space average of the form encountered in classical stochastic theories. We study the nonclassical features of these multitime distribution functions and show that they may be considered as characterizing a generalized stochastic process in phase space. We demonstrate that the multitime distribution functions that correspond to Hamiltonian evolution of isolated quantum systems satisfy a certain condition that may be regarded as characterizing a generalized Markov process. We also investigate certain special features of the generalized stochastic processes that characterize the evolution of open systems.