I introduce, for one degree-of-freedom harmonic oscillator stationary states, a modi-fication of the quasi-classical approximation for expectation values of observables which are polynomial functions of the position and momentum. After time averaging a suit-able function determined by the observable, instead of evaluating the average at the energy eigenvalue, if one then averages over the energy with a certain gamma distribu-tion, one gets more accurate expectation values for large quantum numbers. I consider Monte Carlo evaluations of the averages with the random phase points chosen accord-ing to the respective distributions. Although the Monte Carlo error is greater for the modification than for the quasi-classical approximation when the same number of phase points is used, it is less than that for a Monte Carlo evaluation of a certain exact ex-pression in which the same time averaged function is averaged over the energy with Wigners quasiprobability distribution. PACS. 03.65.Sq- Semiclassical theories and applications. PACS. 02.7O.Lq- Monte Carlo and statistical methods. I.
I introduce, for one degree-of-freedom harmonic oscillator stationary states, a modi-fication of the quasi-classical approximation for expectation values of observables which are polynomial functions of the position and momentum. After time averaging a suit-able function determined by the observable, instead of evaluating the average at the energy eigenvalue, if one then averages over the energy with a certain gamma distribu-tion, one gets more accurate expectation values for large quantum numbers. I consider Monte Carlo evaluations of the averages with the random phase points chosen accord-ing to the respective distributions. Although the Monte Carlo error is greater for the modification than for the quasi-classical approximation when the same number of phase points is used, it is less than that for a Monte Carlo evaluation of a certain exact ex-pression in which the same time averaged function is averaged over the energy with Wigners quasiprobability distribution. PACS. 03.65.Sq- Semiclassical theories and applications. PACS. 02.7O.Lq- Monte Carlo and statistical methods. I.
An earlier study of quantum-mechanical time has suggested that, from the quantum-theoretic point of view, time is a random variable. The present work explores how such a description of time can be used to bring greater detail into the analysis of the one-dimensional harmonic oscillator. Specifically, the classical equations for harmonic motion are used as a point transformation between phase space and time-energy space, permitting probability distributions in the two spaces to be different representations of the same thing. The familiar energy-quantization hypothesis is supplemented with the hypothesis that quantized energy values are means (averages) of energy distributions characteristic of each energy state. With the probability distribution of time determined from the previously cited study, the desired quantized energy distributions follow from the requirements: (1) that they should be normalized, non-negative, and with means equal to the quantized energy values; (2) that the equivalent representation of distribution in position-momentum space should have marginal densities that are proportional (except near the origin) to the densities in position and momentum, ${|\ensuremath{\phi}(q)|}^{2}$ and ${|\ensuremath{\psi}(p)|}^{2}$, which are postulated in quantum theory. Requirement (2) is a weakening of the Born postulate. In the time-energy space, the probability distributions exclude energies smaller than the mode (energy value with maximum probability). In position-momentum space this exclusion requirement becomes the dynamical restriction: $\frac{{q}^{2}m{\ensuremath{\omega}}^{2}}{2}+\frac{{p}^{2}}{2m}\ensuremath{\ge}\frac{{\ensuremath{\Lambda}}_{n}\ensuremath{\hbar}\ensuremath{\omega}}{2}$, where, for the first three energy states, ${\ensuremath{\Lambda}}_{0}=0$, ${\ensuremath{\Lambda}}_{1}=\frac{3}{2}$, ${\ensuremath{\Lambda}}_{2}=2+\ensuremath{\surd}\frac{3}{2}$. In general terms it is thus shown that the quantized harmonic oscillator can be described as a statistical ensemble of classical oscillators. Some comparisons with work on phase-space formulations of quantum mechanics (especially with the work of Wigner) are made and some aspects of the theory that should submit to experimental verification are pointed out.
Semiclassical mechanics allows for a description of quantum systems which preserves their phase information, and thus interference effects, while using only the system's classical dynamics as an input. In particular one of the strengths of a semiclassical description is to present a coherent picture which (to negligible higher-order ℏ corrections) is independent of the particular canonical coordinates used. However, this coherence relies heavily on the use of the stationary phase approximation. It turns out, however, that in some important cases, a brutal application of stationary phase approximation washes out all interference, and thus quantum, effects. In this paper, we address this issue in detail in one of its simplest instantiations, namely the evaluation of the time evolution of the expectation value of an operator. We explain why it is necessary to include contributions which are not in the neighborhood of stationary points and provide new semiclassical expressions for the evolution of the expectation values. The efficiency of our approach is based on the fact that we treat analytically all the integrals that can be performed within the stationary phase approximation, implying that the remaining integrals are simple integrals, in the sense that the integrand has no significant variations on the quantum scale (and thus they are very easy to perform numerically). This to be contrasted with other approaches such as the ones based on initial value representation, popular in chemical and molecular physics, which avoid a root search for the classical dynamics, but at the cost of performing numerically integrals whose evaluation requires a sampling on the quantum scale, and which are therefore not well designed to address the deep semiclassical regime. Along the way, we get a deeper understanding of the origin of these interference effects and an intuitive geometric picture associated with them.
Because the Schrodinger equation cannot be solved analytically for systems larger than hydrogen, approximate solution methods must be applied to study systems of chemical interest. Quantum Monte Carlo is one of these methods. Quantum Monte Carlo simulations involve the diffusion of walkers through configuration space and necessitate the use of one of two imaginary time propagators, 2nd or 4th order. The choice of the propagator implemented depends on a balance between accuracy and efficiency. Obtaining accurate solutions is the primary objective; once this is accomplished, finding ways to make the simulations efficient is the next intention. Using a model system of a multidimensional harmonic oscillator, this study intends to compare and contrast both 2nd and 4th order propagators' diminished accuracy as the dimensionality of the system is increased. Two phases of the propagation are sampled to determine accuracy: a single propagation step and the asymptotic limit. To test the accuracy after one step, we start a simulation by placing walkers at the origin, moving them forward one time step in imaginary time, creating normalized histograms of their positions and comparing these with the known result for the imaginary time propagation of the delta function centered at x=0. The convergence of the simulation is determined by observing the change in distribution from the known asymptotic limit distribution. This is done by distributing the walkers in the known asymptotic distribution and observing the change in average weight upon further propagation. A converged distribution’s average weight will not change.
In the functional-integral technique an auxiliary field, coupled to appropriate operators such as spins, linearizes the interaction term in a quantum many-body system. The partition function is then averaged over this time-dependent stochastic field. Quantum Monte Carlo methods evaluate this integral numerically, but suffer from the sign (or phase) problem: the integrand may not be positive definite (or not real). It is shown that, in certain cases that include the many-band Hubbard model and the Heisenberg model, the sign problem is inevitable on fundamental grounds. Here, Monte Carlo simulations generate a distribution of incompatible operators---a Wigner function---from which expectation values and correlation functions are to be calculated; in general no positive-definite distribution of this form exists. The distribution of time-averaged auxiliary fields is the convolution of this operator distribution with a Gaussian of variance proportional to temperature, and is interpreted as a Boltzmann distribution exp(-\ensuremath{\beta}Veff) in classical configuration space. At high temperatures and large degeneracies this classical effective Hamiltonian Veff tends to the static approximation as a classical limit. In the low-temperature limit the field distribution becomes a Wigner function, the sign problem occurs, and Veff is complex. Interpretations of the distributions, and a criterion for their positivity, are discussed. The theory is illustrated by an exact evaluation of the Wigner function for spin s and the effective classical Hamiltonian for the spin-1/2 van der Waals model. The field distribution can be negative here, more noticeably if the number of spins is odd.
It is interesting to know when to expect the wave nature of a particle propagation to be well approximated by the properties of the trajectory of a classical particle. Usually, whenever there is an integral expression for a given quantity, it is often easier to employ approximate methods compared to a differential equation. It is simply a matter of convenience representing a path by a classical path and fluctuations around it. For the quasi-classical approximation, however, it is critical to expand around the path leading to the dominant contribution, i.e. the classical path. The knowledge of the stationary phase approximation is very appropriate to apply to path integration. This heading examines some specific systems of particular interest in people investigation. The harmonic oscillator has practical applications in a variety of domains of modern physics, such as molecular spectroscopy, solid state physics, nuclear structure, quantum field theory, quantum statistical mechanics and so on.