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arXiv:1712.08508 · American Journal of Physics

User's guide to Monte Carlo methods for evaluating path integrals

Marise J. E. Westbroek, Peter R. King, Dimitri D. Vvedensky, Stephan Dürr

Published Mar 20, 2018• 13 citations
arXivHTMLPDF

Abstract

We give an introduction to the calculation of path integrals on a lattice, with the quantum harmonic oscillator as an example. In addition to providing an explicit computational setup and corresponding pseudocode, we pay particular attention to the existence of autocorrelations and the calculation of reliable errors. The over-relaxation technique is presented as a way to counter strong autocorrelations. The simulation methods can be extended to compute observables for path integrals in other settings.

DOI
10.1119/1.5024926

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We give an introduction to the calculation of path integrals on a lattice, with the quantum harmonic oscillator as an example. In addition to providing an explicit computational setup and corresponding pseudocode, we pay particular attention to the existence of autocorrelations and the calculation of reliable errors. The over-relaxation technique is presented as a way to counter strong autocorrelations. The simulation methods can be extended to compute observables for path integrals in other settings.
We give an introduction to the calculation of path integrals on a lattice, with the quantum harmonic oscillator as an example. In addition to providing an explicit computational setup and corresponding pseudocode, we pay particular attention to the existence of autocorrelations and the calculation of reliable errors. The over-relaxation technique is presented as a way to counter strong autocorrelations. The simulation methods can be extended to compute observables for path integrals in other settings.
These lectures are intended as an introduction to the technique of path integrals and their applications in physics. The audience is mainly first-year graduate students, and it is assumed that the reader has a good foundation in quantum mechanics. No prior exposure to path integrals is assumed, however. The path integral is a formulation of quantum mechanics equivalent to the standard formulations, offering a new way of looking at the subject which is, arguably, more intuitive than the usual approaches. Applications of path integrals are as vast as those of quantum mechanics itself, including the quantum mechanics of a single particle, statistical mechanics, condensed matter physics and quantum field theory. After an introduction including a very brief historical overview of the subject, we derive a path integral expression for the propagator in quantum mechanics, including the free particle and harmonic oscillator as examples. We then discuss a variety of applications, including path integrals in multiply-connected spaces, Euclidean path integrals and statistical mechanics, perturbation theory in quantum mechanics and in quantum field theory, and instantons via path integrals. For the most part, the emphasis is on explicit calculations in the familiar setting of quantum mechanics, with some discussion (often brief and schematic) of how these ideas can be applied to more complicated situations such as field theory.
Abstract The path integral discussed in the preceding chapters can be exactly calculated only in a few restricted systems such as harmonic oscillators. The WKB method and perturbational expansions based on the above path integral method are in fact applicable to systems close to classical ones and weakly interacting systems, respectively. However, in order to study interesting phenomena such as high Tc superconductivity, we have to treat strongly correlated systems in which the quantum effect plays an important role. It is effective in these systems to extract some physically crucial contributions numerically. This will be possible if we use the quantum Monte Carlo method. Although there are many different types of quantum Monte Carlo methods, we explain here mainly the quantum statistical Monte Carlo method based on a Trotter-like formula and on the important sampling method applied to transformed classical systems.
These lectures are intended for graduate students who want to acquire a working knowledge of path integral methods in a wide variety of fields in physics. In general the presentation is elementary and path integrals are developed in the usual heuristic, non-mathematical way for application in many diverse problems in quantum physics. Three main parts deal with path integrals in non-relativistic quantum mechanics, many-body physics and field theory and contain standard examples (quadratic Lagrangians, tunneling, description of bosons and fermions, quantization of gauge theories etc.) as well as specialized topics (scattering, dissipative systems, spin \& color in the path integral, lattice methods etc.). In each part simple Fortran programs which can be run on a PC, illustrate the numerical evaluation of (Euclidean) path integrals by Monte-Carlo or variational methods. Also included are the set of problems which accompanied the lectures and their solutions.
Monte Carlo methods have been very prominent in computer simulation of various systems in physics, chemistry, biology, and materials science. This book focuses on the discussion and path-integral quantum Monte Carlo methods in many-body physics and provides a concise but complete introduction to the Metropolis algorithm and its applications in these two techniques. To explore the schemes in clarity, several quantum many-body systems are analysed and studied in detail. The book includes exercises to help digest the materials covered. It can be used as a tutorial to learn the discussion and path-integral Monte Carlo or a recipe for developing new research in the reader's own area. Two complete Java programs, one for the discussion Monte Carlo of 4He clusters on a graphite surface and the other for the path-integral Monte Carlo of cold atoms in a potential trap, are ready for download and adoption.