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Applied Physics Letters

Wigner quasi-particle attributes—An asymptotic perspective

Mihail Nedjalkov, P. Schwaha, S. Selberherr, Jean Michel Sellier, Dragica Vasileska

Published Apr 22, 2013• 41 citations
Publisher

Abstract

Wigner quantum mechanics is reformulated in a discrete momentum space and analyzed within a Monte Carlo approach for solving integral equations and thus associated with a particle picture. General quantum phenomena may thereby be modeled in terms of quasi-particles involving attributes such as drift, generation, sign, and annihilation on a phase space grid. The model is examined in an ultimate regime, where classical and quantum dynamics become equivalent. The peculiarities of the transport in this asymptotic regime are analyzed within simulations, benchmarking the behavior of the Wigner function.

DOI
10.1063/1.4802931

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Wigner quantum mechanics is reformulated in a discrete momentum space and analyzed within a Monte Carlo approach for solving integral equations and thus associated with a particle picture. General quantum phenomena may thereby be modeled in terms of quasi-particles involving attributes such as drift, generation, sign, and annihilation on a phase space grid. The model is examined in an ultimate regime, where classical and quantum dynamics become equivalent. The peculiarities of the transport in this asymptotic regime are analyzed within simulations, benchmarking the behavior of the Wigner function.
The Signed Particle Formulation provides a particle-based interpretation of quantum mechanics in phase space, where quantum dynamics are represented through the creation and evolution of signed particles. A central computational challenge in this framework is the evaluation of the Wigner kernel, which generally involves highly oscillatory integrals and can become computationally demanding in time-dependent simulations. This paper proposes an analytical approximation of the Wigner kernel for one-dimensional single body quantum systems by exploiting a series-based representation of the potential function. The resulting expression provides an efficient way to approximate the Wigner kernel and the associated Gamma function, which governs the particle-generation process in the Signed Particle Formulation framework. The proposed approximation is evaluated for several Gaussian-based potential profiles, including single, double, triple, and quadruple Gaussian potentials. Numerical comparisons between the approximated and directly computed Wigner kernels and Gamma functions show that the proposed method captures the main behavior of the exact quantities while significantly reducing the computational cost. These results indicate that the proposed approximation can serve as an efficient computational component for scalable Signed Particle Formulation based quantum simulations.
The new numerical version of the Wigner approach to quantum mechanics for treatment thermodynamic properties of the strongly interacting systems of particles has been developed for extreme conditions, when there are no small physical parameters and analytical approximations used in different kind of perturbation theories can not be applied. The new path integral representation of the quantum Wigner function in the phase space has been developed for canonical ensemble. Explicit analytical expression of the Wigner function has been obtained in linear and harmonic approximations. The new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been proposed. Preliminary calculations of the momentum distribution function of the Coulomb systems of particles have been carried out. Comparison with classical Maxwell-Boltzmann distribution shows the significant influence of quantum effects on the high energy asymptotics ("tails') of the calculated momentum distribution functions, which resulted in appearance of sharp oscillations.
The Wigner formulation of quantum mechanics based on the concept of Wigner function (WF), is particularly suitable for the study of quantum transport in mesoscopic systems since it allows to describe quantum mechanical effects in an (r,p) phase space, in analogy to what is done for classical systems. Recently we have introduced the concept of Wigner paths (WPs) in phase space which both provide a pictorial representation of the quantum evolution of the system of interest and constitute a useful tool for providing numerical solutions of the quantum equation describing the time evolution of the system. The theory has been applied to the following cases: (a) The study of the transport properties of the transient regime for homogeneous systems. (b) The comparison between quantum and classical treatment of the scattering mechanism. (c) The study of the reflection of the WF from an infinite potential barrier. Furthermore, the Wigner approach, originally formulated in terms of single-time WF has been extended by introducing the two-time WF. The Fourier transform of this function contains independent information about both momentum and energy of the electron. The Monte Carlo procedure based on the generation of WPs can be used to evaluate the two-time WF of an electron interacting with the phonon gas.
A quantum state can be written in phase space, but the resulting object is not generally the probability density of a positive stochastic process on ordinary phase space. We spell this out for Wigner dynamics. If a positive phase-space process is required only to reproduce the Born density after integrating over momentum, the requirement fixes only an integrated current; the local drift and diffusion remain underdetermined. If one instead requires all Weyl-ordered expectation values, the phase-space object is fixed to be the Wigner function. For non-quadratic potentials the Wigner--Moyal generator contains higher-order, signed momentum-transfer terms, so it is not the Fokker--Planck generator of a positive Brownian diffusion. The exact Wigner function must therefore be reconstructed, in a stochastic representation, as a weighted empirical measure \[ \FW(\z,t)=\E_{\Pp}[W_tδ(\z-\z_t)], \qquad \z=(q,p), \] rather than the unweighted density of sampled carrier trajectories. With classical Hamiltonian flow as the carrier, all nonclassical correction beyond classical transport sits in the Moyal residual and can be represented by signed weights or branching events. The same split defines a residual diagnostic that vanishes for quadratic Hamiltonians and measures what classical carrier transport misses in anharmonic dynamics. The formulation also gives a forward--reverse relation for signed Wigner path measures. The ratio of forward and reversed contributions separates into a positive magnitude factor and a sign factor. This sign records the parity of the Wigner interference contribution; it is not a thermodynamic entropy production.
The one-dimensional Wigner quasiprobability function is considered rigorously in the classical limit ($\ensuremath{\hbar}\ensuremath{\rightarrow}0$). With the implicit $\ensuremath{\hbar}$-dependence of the wave function $\ensuremath{\psi}$ ignored in the integral representation, this limit differs from ${|\ensuremath{\psi}(q)|}^{2}\ensuremath{\delta}(p)$ by terms $\frac{o(\ensuremath{\hbar})}{\ensuremath{\hbar}}$. With the implicit $\ensuremath{\hbar}$ dependence of $\ensuremath{\psi}$ accounted for (as it should be), rigorous asymptotic methods are applied, with the results that: (1) in the "classically allowed" region, the limit is an asymptotic exponential function of qqq, multiplied by an energy-conserving $\ensuremath{\delta}$ function; (2) in the "nonclassically allowed" region, this limit is zero. The stationary-phase approach leads nowhere in this regard. A WKBJ-type solution for the radial Schr\"odinger equation is developed, with rigorous error bounds in the different situations. The Wigner function is computed for an ensemble of one-dimensional harmonic oscillators, and an associated phase-space "density matrix" is constructed therefrom. This is compared with the Slater sum for the ensemble---in general, and in the particular cases of high temperature and of $\ensuremath{\hbar}\ensuremath{\rightarrow}0$; where $\ensuremath{\hbar}\ensuremath{\rightarrow}0$, the asymptotic behavior of the Wigner function is explicitly manifest.
The discrete phase space approach to quantum mechanics of degrees of freedom without classical counterparts is applied to the many-fermions/quasi-spin Lipkin model. The Wigner function is written for some chosen states associated to discrete angle and angular momentum variables, and the time evolution is numerically calculated using the discrete von Neumann-Liouville equation. Direct evidences in the time evolution of the Wigner function are extracted that identify a tunnelling effect. A connection with a SU (2)-based semiclassical continuous approach to the Lipkin model is also presented.