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The Journal of Chemical Physics

A variational principle in Wigner phase-space with applications to statistical mechanics

Jens Aage Poulsen

Published Jan 21, 2011• 9 citations
Publisher

Abstract

We consider the Dirac-Frenkel variational principle in Wigner phase-space and apply it to the Wigner-Liouville equation for both imaginary and real time dynamical problems. The variational principle allows us to deduce the optimal time-evolution of the parameter-dependent Wigner distribution. It is shown that the variational principle can be formulated alternatively as a "principle of least action." Several low-dimensional problems are considered. In imaginary time, high-temperature classical distributions are "cooled" to arrive at low-temperature quantum Wigner distributions whereas in real time, the coherent dynamics of a particle in a double well is considered. Especially appealing is the relative ease at which Feynman's path integral centroid variable can be incorporated as a variational parameter. This is done by splitting the high-temperature Boltzmann distribution into exact local centroid constrained distributions, which are thereafter cooled using the variational principle. The local distributions are sampled by Metropolis Monte Carlo by performing a random walk in the centroid variable. The combination of a Monte Carlo and a variational procedure enables the study of quantum effects in low-temperature many-body systems, via a method that can be systematically improved.

DOI
10.1063/1.3519637

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We consider the Dirac-Frenkel variational principle in Wigner phase-space and apply it to the Wigner-Liouville equation for both imaginary and real time dynamical problems. The variational principle allows us to deduce the optimal time-evolution of the parameter-dependent Wigner distribution. It is shown that the variational principle can be formulated alternatively as a "principle of least action." Several low-dimensional problems are considered. In imaginary time, high-temperature classical distributions are "cooled" to arrive at low-temperature quantum Wigner distributions whereas in real time, the coherent dynamics of a particle in a double well is considered. Especially appealing is the relative ease at which Feynman's path integral centroid variable can be incorporated as a variational parameter. This is done by splitting the high-temperature Boltzmann distribution into exact local centroid constrained distributions, which are thereafter cooled using the variational principle. The local distributions are sampled by Metropolis Monte Carlo by performing a random walk in the centroid variable. The combination of a Monte Carlo and a variational procedure enables the study of quantum effects in low-temperature many-body systems, via a method that can be systematically improved.
The phase space formulation of quantum statistical mechanics using the Feynman path centroid density offers an alternative perspective to the standard Wigner prescription for the classical-like evaluation of equilibrium and/or dynamical quantities of statistical systems. The use of this formulation has been implicit in recent work on quantum rate theories, for example, in which the centroid density distribution replaces the classical Boltzmann distribution. In order to further understand the approximations involved in this and similar transcriptions, the present work elaborates and clarifies the issue of operator ordering in a rigorous centroid-based formulation. In particular, through the use of the Weyl correspondence, a precise definition of the centroid symbol of operators and their products is presented. Though we fall short of finding the algebraic structure tantamount to that found in the Weyl symbols—of which the Wigner distribution is an example— the resulting expressions have internal consistency and are amenable to approximate evaluation through cumulant expansions.
The variational method is a versatile tool for classical simulation of a variety of quantum systems. Great efforts have recently been devoted to its extension to quantum computing for efficiently solving static many-body problems and simulating real and imaginary time dynamics. In this work, we first review the conventional variational principles, including the Rayleigh-Ritz method for solving static problems, and the Dirac and Frenkel variational principle, the McLachlan's variational principle, and the time-dependent variational principle, for simulating real time dynamics. We focus on the simulation of dynamics and discuss the connections of the three variational principles. Previous works mainly focus on the unitary evolution of pure states. In this work, we introduce variational quantum simulation of mixed states under general stochastic evolution. We show how the results can be reduced to the pure state case with a correction term that takes accounts of global phase alignment. For variational simulation of imaginary time evolution, we also extend it to the mixed state scenario and discuss variational Gibbs state preparation. We further elaborate on the design of ansatz that is compatible with post-selection measurement and the implementation of the generalised variational algorithms with quantum circuits. Our work completes the theory of variational quantum simulation of general real and imaginary time evolution and it is applicable to near-term quantum hardware.
The evolution of a quantum particle interacting with a classical system is described by a generalized variational principle. The dynamical variable is a quantum state vector which includes the classical action as a phase factor, and the common time is treated as a collective variable. Combined with the model of bilinear coupling, the variational principle is applied to the problem of a quantum system in a thermal environment. It is shown that the statistical ensemble of Brownian state vectors is described by the solution of a nonlinear quantum Fokker-Planck equation for the density matrix. Exact solutions of this equation are obtained for the case of a two-level system, considering both stationary and nonstationary initial states.
A formulation of quantum statistical mechanics is discussed in which the Feynman path centroid density in Feynman path integration is recast as the central statistical distribution used to average equilibrium and dynamical quantities. In this formulation, the path integral centroid density occupies the same role as the Boltzmann density in classical statistical mechanics. Therefore, the statistical ensemble of imaginary time path centroid configurations provides the distribution which is used to average the appropriately formulated effective operators and imaginary time correlation functions. An accurate renormalized diagrammatic perturbation theory for the centroid density and centroid-constrained imaginary time propagator will also be described with particular emphasis given to the mathematical advantages arising from the centroid-based formulation. The present paper is concerned with the calculation of equilibrium properties from the centroid perspective, while the companion paper describes a centroid-based formalism for calculating dynamical time correlation functions.
We present a method to simulate the dynamics of large driven-dissipative many-body open quantum systems using a variational encoding of the Wigner or Husimi-Q quasi-probability distributions. The method relies on Monte-Carlo sampling to maintain a polynomial computational complexity while allowing for several quantities to be estimated efficiently. As a first application, we present a proof of principle investigation into the physics of the driven-dissipative Bose-Hubbard model with weak nonlinearity, providing evidence for the high efficiency of the phase space variational approach.
An extended variational principle providing the equations of motion for a system consisting of interacting classical, quasiclassical and quantum components is presented, and applied to the model of bilinear coupling. The relevant dynamical variables are expressed in the form of a quantum state vector which includes the action of the classical subsystem in its phase factor. It is shown that the statistical ensemble of Brownian state vectors for a quantum particle in a classical thermal environment can be described by a density matrix evolving according to a nonlinear quantum Fokker-Planck equation. Exact solutions of this equation are obtained for a two-level system in the limit of high temperatures, considering both stationary and nonstationary initial states. A treatment of the common time shared by the quantum system and its classical environment, as a collective variable rather than as a parameter, is presented in the Appendix. PACS 03.65.-w, 03.65.Sq, 05.30.-d, 45.10.Db 1 I.