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The Journal of Chemical Physics

Two more approaches for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics

Jian Liu

Published May 19, 2011• 31 citations
Publisher

Abstract

We show two more approaches for generating trajectory-based dynamics in the phase space formulation of quantum mechanics: "equilibrium continuity dynamics" (ECD) in the spirit of the phase space continuity equation in classical mechanics, and "equilibrium Hamiltonian dynamics" (EHD) in the spirit of the Hamilton equations of motion in classical mechanics. Both ECD and EHD can recover exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Both ECD and EHD conserve the quasi-probability within the infinitesimal volume dx(t)dp(t) around the phase point (x(t), p(t)) along the trajectory. Numerical tests of both approaches in the Wigner phase space have been made for two strongly anharmonic model problems and a double well system, for each potential auto-correlation functions of both linear and nonlinear operators have been calculated. The results suggest EHD and ECD are two additional potential useful approaches for describing quantum effects for complex systems in condense phase.

DOI
10.1063/1.3589406

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We show two more approaches for generating trajectory-based dynamics in the phase space formulation of quantum mechanics: "equilibrium continuity dynamics" (ECD) in the spirit of the phase space continuity equation in classical mechanics, and "equilibrium Hamiltonian dynamics" (EHD) in the spirit of the Hamilton equations of motion in classical mechanics. Both ECD and EHD can recover exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Both ECD and EHD conserve the quasi-probability within the infinitesimal volume dx(t)dp(t) around the phase point (x(t), p(t)) along the trajectory. Numerical tests of both approaches in the Wigner phase space have been made for two strongly anharmonic model problems and a double well system, for each potential auto-correlation functions of both linear and nonlinear operators have been calculated. The results suggest EHD and ECD are two additional potential useful approaches for describing quantum effects for complex systems in condense phase.
We show the exact expression of the quantum mechanical time correlation function in the phase space formulation of quantum mechanics. The trajectory-based dynamics that conserves the quantum canonical distribution-equilibrium Liouville dynamics (ELD) proposed in Paper I is then used to approximately evaluate the exact expression. It gives exact thermal correlation functions (of even nonlinear operators, i.e., nonlinear functions of position or momentum operators) in the classical, high temperature, and harmonic limits. Various methods have been presented for the implementation of ELD. Numerical tests of the ELD approach in the Wigner or Husimi phase space have been made for a harmonic oscillator and two strongly anharmonic model problems, for each potential autocorrelation functions of both linear and nonlinear operators have been calculated. It suggests ELD can be a potentially useful approach for describing quantum effects for complex systems in condense phase.
Several theoretical methods for the computation of quantum dynamical quantities are formulated, implemented, and applied, in the overall context of overcoming the exponential scaling property of quantum mechanics. The convergence of the approximate forward-backward semiclassical dynamics (FBSD) method has been accelerated by working with only the imaginary part of the real-time position and momentum time correlation functions. Simple manipulations allow the computationally favorable limit of a single factorization (“bead”) of the Boltzmann operator to yield greatly improved results. Numerical examples for a one-dimensional anharmonic oscillator and Lennard-Jones fluids are presented. Bohm's trajectory formulation of quantum mechanics is an exact mapping of the time-dependent Schrödinger equation onto classical fluid dynamics, plus one extra term responsible for all non-classical effects, the dreaded quantum potential. A computational procedure has been introduced to stably solve Bohm's hydrodynamic equations of motion in the forward-backward quantum dynamics (FBQD) formulation of time correlation functions, and applied to one-dimensional bound systems at zero and low temperature. A key step in the formulation of this procedure was the use of Hamilton's law of varying action, a generalization of Hamilton's principle of stationary action applicable to initial-value problems. This has resulted in the first reported synthetic computation of non-stationary quantum trajectories for a fully anharmonic oscillator. Success in one dimension has laid the groundwork for future extension to a rigorous quantum-classical scheme, which is briefly discussed. Other unpublished methods for obtaining time correlation functions and propagators in quantum dynamics are also discussed.
We develop a dynamical theory, based on a system of ordinary differential equations describing the motion of particles which reproduces the results of quantum mechanics. The system generalizes the Hamilton equations of classical mechanics to the quantum domain, and turns into them in the classical limit ℏ→0\hbar\rightarrow 0ℏ→0. The particles' motions are completely determined by the initial conditions. In this theory, the wave function ψψψ of quantum mechanics is equal to the exponent of an action function, obtained by integrating some Lagrangian function along particle trajectories, described by equations of motion. Consequently, the equation for the logarithm of a wave function is related to the equations of motion in the same way as the Hamilton-Jacobi equation is related to the Hamilton equations in classical mechanics. We demonstrate that the probability density of particles, moving according to these equations, should be given by a standard quantum-mechanical relation, ρ=∣ψ∣2ρ=|ψ|^2ρ=∣ψ∣2. The theory of quantum measurements is presented, and the mechanism of nonlocal correlations between results of distant measurements with entangled particles is revealed. In the last section, we extend the theory to particles with nonzero spin.
Abstract We show that the quantum central‐force problems can be modeled and solved exactly by quantum Hamilton–Jacobi formulation, from which the quantum operators L^\hat{L}L^ z, L^\hat{L}L^ 2, and H^\hat{H}H^ can be derived without using the quantization principle p → (ℏ\hbarℏ /i)∂/∂x. Quantum conservation laws expressed by the Poisson bracket show that the eigenvalues of these quantum operators are just equal to the constants of motion along the eigen‐trajectories defined in a complex domain. The shell structure observed in bound systems, such as the hydrogen atom, is found to stem from the structure of the quantum potential, by which the quantum forces acting on the electron can be uniquely determined, the stability of atomic configuration can be justified, and the quantum trajectories of the electron can be obtained by integrating the related quantum Lagrange equations. On solving the quantum equations of motion, the solution of the Schrödinger equation serves as the first integration of the second‐order quantum Lagrange equations. The stable equilibrium points of the derived first‐order nonlinear quantum dynamics are shown to be identical to the positions with maximum probability predicted by standard quantum mechanics. The internal mechanism of how the quantum dynamics evolve continuously to classical dynamics and of how the quantum conservation laws transit continuously to the classical conservation laws as n → ∞ are analyzed in detail. The construction of the quantum scattering trajectory by searching for an unbound solution for the Schrödinger equation is investigated. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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.
The objective of this thesis is to describe the fundamental concepts relating to the reformulation of quantum mechanics in phase space. It is assumed that the interested reader is familiar with the principles and techniques of ordinary quantum mechanics. In classical statistical mechanics the expectation values of physical quantities are calculated as averages over phase space distribution functions. It is possible to obtain a similar procedure in quantum mechanics. However, phase space is a classical concept and thus has no quantum mechanical equivalent, owing to the non-commutability of the operators p and q. A sensible basic requirement for the formulation of quantum mechanics in phase space is a linear one-one mapping between quantum operators and classical functions. This was achieved by the pioneering work of Weyl, Wigner and Moyal. The phase space that they devised we shall call "pseudo phase space". It is completely quantum. The pseudo phase space variables are represented by commuting c-numbers of momentum, p, and position, q; they are the result of applying the Weyl correspondence rule to the operators p and q, respectively. In some ways the pseudo phase space formulation of quantum mechanics appears to return us to an "almost" classical arena, since we dispense with the calculus of non-commuting operators for purely algebraic methods. The pseudo phase space formulation of quantum mechanics is self-contained. That is, there is no need, in principle, to switch to the Schroedinger or Heisenberg pictures when solving physical problems, although it may often be convenient to do so. The classical appearance of the pseudo phase space scheme is especially useful when considering the semi-classical limit of quantum mechanics. In fact, for potentials up to and including the harmonic oscillator the equations represent classical motion. The structure of the thesis is such that it takes the reader steadily through the major concepts of pseudo phase space theory. The mathematical techniques that shall be needed are developed early in Chapter 1. These are used throughout the thesis. This presents the advantage that the reader is not faced with learning new mathematical methods as the thesis proceeds. The pseudo phase space formulation of quantum mechanics as found applications in all areas of mathematical physics. Hence, there is a considerable amount of specialist literature available on the subject. Itis hoped that this thesis serves has an introduction.