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Physical Review Letters

Approximation scheme for the quantum Liouville equation using phase-space distribution functions

Marek Płoszajczak, Mark J. Rhoades-Brown

Published Jul 8, 1985• 40 citations
Publisher

Abstract

A general approximation scheme for solving the quantum Liouville equation has been developed and is presented here specifically within the Hartree approximation. This method uses the connection between the density matrix and the Wigner phase-space representations. By use of the Wigner representation the off-diagonal elements of the density matrix are expanded in powers of deviations from the mean momentum value. The time evolution of these deviations is governed by a closed self-consistent set of equations.

DOI
10.1103/physrevlett.55.147

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A general approximation scheme for solving the quantum Liouville equation has been developed and is presented here specifically within the Hartree approximation. This method uses the connection between the density matrix and the Wigner phase-space representations. By use of the Wigner representation the off-diagonal elements of the density matrix are expanded in powers of deviations from the mean momentum value. The time evolution of these deviations is governed by a closed self-consistent set of equations.
The quantum Liouville equation is solved in the Wigner representation using generalized Monte Carlo techniques. For small increments of time, the solution is represented as a sequential classical evolution in phase space followed by a quantum "jump" distribution in momentum space, with the latter simulated via a stochastic method. Extending the work initiated by John and Remler [Ann Phys. (N.Y.) 180, 152 (1987)] the technique is developed and validated for higher dimensions. Also, an alternative algorithm is developed and applied to study motion of a quantum system in an anharmonic quartic potential well, with significantly improved results.
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A numerical technique for the solution of the Quantum Liouville equation is discussed which is expected to be useful for mixed states describing highly excited many body systems.;The equation is represented in phase-space, where the density operator becomes the Wigner function. The Liouville operator which determines its time evolution, separates into a classical and quantum term. When the Wigner function varies slowly in momentum, the quasi-classical approximation is valid in which one keeps only the first order quantum term in the Liouville equation.;The Wigner function is represented by a sample set of gaussian smeared points. In an iterative time development scheme, the points are propagated first along a classical phase-space trajectory, which is then followed by a quantum development. The latter is represented by a stochastic process incorporated into the numerical procedure as a generalized Markovian process.;This method is numerically tested for an anharmonic quartic potential. The contours of the Wigner function at different time intervals are compared with the purely classical and exact results. It is seen that it provides a definite improvement over the purely classical approximation. Various averages are also compared and sources of error discussed.;In addition it was discovered that intermediate mixed states show a 'quantum focusing' effect, wherein the function peaks to values greater than the original maximum. This quantum-mechanical effect did not appear in the pure case, and disappears because of Liouville's theorem for highly mixed states which are essentially classical. There are other numerical schemes, which treat the points as moving in an effective potential, wherein the points retain their identity. These again by Liouville's theorem cannot show this focusing effect.
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.
A new numerical approach to time correlation functions in the Wigner representation of quantum statistical mechanics has been developed. The time correlation functions have been presented in the form of the integral of the Weil symbol of operators and the Fourier transform of the product of matrix elements of the dynamic propagators. For the last function the integral Wigner-Liouville type equation has been derived. The initial condition for this equation has been obtained in the form of the Fourier transform of the Wiener path integral representation of the matrix elements of the propagators at initial time. The numerical procedure for solving this equation combining both molecular dynamics and Monte Carlo methods has been developed.
We derive a classical Schrodinger type equation from the classical Liouville equation in phase space. The derivation is based on a Wigner type Fourier transform of the classical phase space probability distribution, which depends on an arbitrary constant ααα with dimension of action. In order to achieve this goal two requirements are necessary: 1) It is assumed that the classical probability amplitude Ψ(x,t)Ψ(x,t)Ψ(x,t) can be expanded in a complete set of functions Φn(x)Φ_n(x)Φn​(x) defined in the configuration space; 2) the classical phase space distribution W(x,p,t)W(x,p,t)W(x,p,t) obeys the Liouville equation and is a real function of the position, the momentum and the time. We show that the constant ααα appearing in the Fourier transform of the classical phase space distribution, and also in the classical Schrodinger type equation, has its origin in the spectral distribution of the vacuum zero-point radiation, and is identified with the Planck's constant ℏ\hbarℏ.