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arXiv:cond-mat/0211450 · physica status solidi (b)

Path integral Monte Carlo for dissipative many‐body systems

Luca Capriotti, Alessandro Cuccoli, Andrea Fubini, Valerio Tognetti, Ruggero Vaia

Published Apr 24, 2003• 3 citations
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Abstract

Abstract We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira–Leggett formulation, which describes the system in the path‐integral formalism through the inclusion of an influence action that is bilocal and quadratic in the system's coordinates. At a first sight the usual direct approach of discretizing the path integral could seem feasible, but complications arise when one tries to introduce a physically meaningful dissipation kernel: in particular its imaginary‐time dependence turns out to be severely singular and difficult to evaluate analytically, in spite of the simple expressions for its Matsubara components. We therefore propose to face the numerical problem using Fourier path‐integral Monte Carlo, that can be formulated in two different ways: transforming the continuous paths and then truncating the high Fourier components (with possible improvements upon the truncation procedure), or performing the Fourier transformation upon the discretized paths. The latter choice leads to a simpler formulation and allows for a better control of the extrapolation to the limit of infinite Trotter number. The method is implemented for a single nonlinear particle with Ohmic dissipation and for a ϕ4 chain with Drude‐like dissipation.

DOI
10.1002/pssb.200301797

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Abstract We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira–Leggett formulation, which describes the system in the path‐integral formalism through the inclusion of an influence action that is bilocal and quadratic in the system's coordinates. At a first sight the usual direct approach of discretizing the path integral could seem feasible, but complications arise when one tries to introduce a physically meaningful dissipation kernel: in particular its imaginary‐time dependence turns out to be severely singular and difficult to evaluate analytically, in spite of the simple expressions for its Matsubara components. We therefore propose to face the numerical problem using Fourier path‐integral Monte Carlo, that can be formulated in two different ways: transforming the continuous paths and then truncating the high Fourier components (with possible improvements upon the truncation procedure), or performing the Fourier transformation upon the discretized paths. The latter choice leads to a simpler formulation and allows for a better control of the extrapolation to the limit of infinite Trotter number. The method is implemented for a single nonlinear particle with Ohmic dissipation and for a ϕ4 chain with Drude‐like dissipation.
We address the possibility of performing numerical Monte Carlo simulations for the thermodynamics of quantum dissipative systems. Dissipation is considered within the Caldeira-Leggett formulation, which describes the system in the path-integral formalism through the inclusion of an influence action that is bilocal and quadratic in the system's coordinates. At a first sight the usual direct approach of discretizing the path integral could seem feasible, but complications arise when one tries to introduce a physically meaningful dissipation kernel: in particular its imaginary-time dependence turns out to be severely singular and difficult to evaluate analytically, in spite of the simple expressions for its Matsubara components. We therefore propose to face the numerical problem using Fourier path-integral Monte Carlo, that can be formulated in two different ways: transforming the continuous paths and then truncating the high Fourier components (with possible improvements upon the truncation procedure), or performing the Fourier transformation upon the discretized paths. The latter choice leads to a simpler formulation and allows for a better control of the extrapolation to the limit of infinite Trotter number. The method is implemented for a single nonlinear particle with Ohmic dissipation and for a phi(4) chain with Drude-like dissipation.
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo sampling of the partition function after discretization and Fourier transformation in imaginary time of the dynamical variables. The method is tested extensively for model systems, using realistic dissipative kernels. Results are also compared with the predictions of a recently proposed semiclassical approximation, thus testing the reliability of the latter approach for weak quantum coupling. Our numerical method opens the possibility to quantitatively describe real quantum dissipative systems as, e.g. , Josephson junction arrays.
We consider quantum nonlinear many-body systems with dissipation described within the Caldeira-Leggett model, i.e., by a nonlocal action in the path integral for the density matrix. Approximate classical-like formulas for thermodynamic quantities are derived for the case of many degrees of freedom, with general kinetic and dissipative quadratic forms. The underlying scheme is the pure-quantum self-consistent harmonic approximation (PQSCHA), equivalent to the variational approach by the Feynman-Jensen inequality with a suitable quadratic nonlocal trial action. A low-coupling approximation permits us to get manageable PQSCHA expressions for quantum thermal averages with a classical Boltzmann factor involving an effective potential and an inner Gaussian average that describes the fluctuations originating from the interplay of quanticity and dissipation. The application of the PQSCHA to a quantum phi(4) chain with Drude-like dissipation shows nontrivial effects of dissipation, depending upon its strength and bandwidth.
In this thesis the path integral formalism is applied to the calculation of the dynamics of dissipative quantum systems. The time evolution of a system of bilinearly coupled bosonic modes is treated using the real-time path integral technique in coherent-state representation. This method is applied to a damped harmonic oscillator within the Caldeira-Leggett model. In order to get the stationary trajectories the corresponding Lagrangian function is diagonalized and then the path integrals are evaluated by means of the stationary-phase method. The time evolution of the reduced density matrix in the basis of coherent states is given in simple analytic form for weak system-bath coupling, i.e. the so-called rotating-wave terms can be evaluated exactly but the non-rotating-wave terms only in a perturbative manner. The validity range of the rotating-wave approximation is discussed from the viewpoint of spectral equations. In addition, it is shown that systems without initial system-bath correlations can exhibit initial jumps in the population dynamics even for rather weak dissipation. Only with initial correlations the classical trajectories for the system coordinate can be recovered. The path integral formalism in a combined phase-space and coherent-state representation is applied to the problem of curve-crossing dynamics. The system of interest is described by two coupled one-dimensional harmonic potential energy surfaces interacting with a heat bath. The mapping approach is used to rewrite the Lagrangian function of the electronic part of the system. Using the Feynman-Vernon influence-functional method the bath is eliminated whereas the non-Gaussian part of the path integral is treated using the perturbation theory in the small coordinate shift between potential energy surfaces. The vibrational and the population dynamics is considered in a lowest order of the perturbation. The dynamics of a Gaussian wave packet is analyzed along a one-dimensional reaction coordinate. Also the damping rate of coherence in the electronic part of the relevant system is evaluated within the ordinary and variational perturbation theory. The analytic expressions for the rate functions are obtained in the low and high temperature regimes.
Abstract A novel path integral Monte Carlo (PIMC) approach for correlated many‐particle systems with arbitrary pair interaction in continuous space at low temperatures is presented. It is based on a representation of the N ‐particle density operator in a basis of (anti‐)symmetrized N ‐particle states (configurations of occupation numbers). The path integral is transformed into a sum over trajectories with the same topology and, finally, the limit of M → ∞, where M is the number of high‐temperature factors, is analytically performed. This yields exact expressions for the thermodynamic quantities and allows to perform efficient simulations for fermions at low temperature and weak to moderate coupling. Our method is expected to be applicable to dense quantum plasmas in the regime of strong degeneracy where conventional PIMC fails due to the fermion sign problem (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Abstract The Markov chain Monte Carlo (MCMC) method is used to evaluate the imaginary-time path integral of a quantum oscillator with a potential that includes a quadratic term and a quartic term whose coupling is varied by several orders of magnitude. This path integral is discretized on a time lattice on which calculations for the energy and probability density of the ground state and energies of the first few excited states are carried out on lattices with decreasing spacing to estimate these quantities in the continuum limit. The variation of the quartic coupling constant produces corresponding variations in the optimum simulation parameters for the MCMC method and in the statistical uncertainty for a fixed number of paths used for measurement. The energies and probability densities are in excellent agreement with those obtained from numerical solutions of Schrödinger’s equation. The theoretical and computational framework presented here introduces undergraduates to the path integral formulations of quantum mechanics in real time and the partition function in statistical mechanics in imaginary time. The example of the anharmonic oscillator helps to build an intuition about the MCMC method of evaluating the partition function, which can then be used to solve other problems in physics and beyond.