Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Physical review. E

Path integral Monte Carlo on a lattice. II. Bound states

Mark O'Callaghan, Bruce N. Miller

Published Jul 18, 2016• 0 citations
Publisher

Abstract

The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and the atoms are restricted to sites on a one-dimensional lattice. A path integral formalism developed within the context of the canonical ensemble is utilized, where the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp in the context of a square well potential, forcing the qp to occupy bound states. We consider a one-dimensional square well potential where all atoms on the lattice are occupied with one atom with an on-site potential except for a contiguous set of sites of various lengths centered at the middle of the lattice. Comparison of the potential energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the numerical calculations.

DOI
10.1103/physreve.94.012120

Related papers

Path integral Monte Carlo on a lattice: Extended states

Mark O'Callaghan, Bruce N. Miller

The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and atoms are restricted to the sites of a one-dimensional lattice. A path integral formalism is developed within the context of the canonical ensemble in which the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. For the case of a free particle, analytical expressions for the energy, its fluctuations, and the qp-qp correlation function are derived and compared with the Monte Carlo simulations. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp for a periodic interaction potential, forcing the qp to occupy extended states. We consider a striped potential in one dimension, where every other lattice site is occupied by an atom with potential ε, and every other lattice site is empty. This potential serves as a stress test for the path integral formalism because of its rapid site-to-site variation. An analytical solution was determined in this case by utilizing Bloch's theorem due to the periodicity of the potential. Comparisons of the potential energy, the total energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the analytical calculations.

arXiv:1402.1820•Physical Review E•Apr 15, 2014•6 citations

Harmonically trapped fermions in one dimension: A finite-temperature lattice Monte Carlo study

Felipe Attanasio, Marc Bauer, Renzo Kapust +1 more

We study a one-dimensional two-component Fermi gas in a harmonic trapping potential using finite-temperature lattice quantum Monte Carlo methods. We are able to compute observables in the canonical ensemble via an efficient projective approach. Results for density profiles, correlations, as well as energy-related observables are presented for systems with up to 80 particles and various temperatures. Our simulations reproduce known numerical results and compare well against available experimental data close to the ground state, while at higher temperature they are benchmarked against the exact solution of the two-particle system. This provides an indication that a standard lattice discretization is sufficient to capture the physics of the trapped system. In the special case of a spin-imbalanced gas, we find no sign problem in the studied parameter ranges, allowing access without the need of specialized methods. This includes simulations close to the ground state and at large population imbalance, where we present results for density correlations, indicating pairing at finite total momentum.

arXiv:2309.06766•Physical Review A•Mar 5, 2024•2 citations

Monte Carlo Calculation of the Thermodynamic Properties of a Quantum Model: A One-Dimensional Fermion Lattice Model

Hans A. De Raedt, Ad Lagendijk

Starting from a genuine discrete version of the Feynman path-integral representation for the partition function, calculations have been made of the energy, specific heat, and the static density-density correlation functions for a one-dimensional lattice model at nonzero temperatures. A Monte Carlo technique has been used to calculate the temperature-dependent properties. The results are compared with exact calculations for short chains, the Hartree-Fock approximation, and a classical model.

Physical Review Letters•Jan 12, 1981•80 citations

Dilute Bose gas with correlated disorder: a path integral Monte Carlo study

Sebastiano Pilati, S Giorgini, M Modugno +1 more

We investigate the thermodynamic properties of a dilute Bose gas in a correlated random potential using exact path integral Monte Carlo methods. The study is carried out in continuous space and disorder is produced in the simulations by a three-dimensional (3D) speckle pattern with tunable intensity and correlation length. We calculate the shift of the superfluid transition temperature due to disorder and we highlight the role of quantum localization by comparing the critical chemical potential with the classical percolation threshold. The equation of state of the gas is determined in the regime of strong disorder, where superfluidity is suppressed and the normal phase exists down to very low temperatures. We find a T 2 dependence of the energy in agreement with the expected behavior in the Bose glass phase. We also discuss the major role played by the disorder correlation length and we make contact with a Hartree–Fock mean-field approach that holds if the correlation length is very large. The density profiles are analyzed as a function of temperature and interaction strength. Effects of localization and the depletion of the order parameter are emphasized in the comparison between local condensate and total density. At very low temperature, we find that the energy and the particle distribution of the gas are very well described by the T =0 Gross–Pitaevskii theory, even in the regime of very strong disorder.

arXiv:1002.3704•New Journal of Physics•Jul 1, 2010•54 citations

Introduction to stochastic methods

Richard M. Martin, Lucia Reining, David M. Ceperley

… a general method, suitable for electronic computing machines, of calculating the properties of any substance which may be considered as composed of interacting individual molecules. N. Metropolis et al. , 1953 Summary Quantum Monte Carlo methods have been very useful in providing exact results, or, at least, exact constraints on properties of electronic systems, in particular for the homogeneous electron gas. The results are, in many cases, more accurate than those from other quantum many-body methods, and provide unique capabilities and insights. In this chapter we introduce the general properties of stochastic methods and motivate their use on the quantum many-body problem. In particular, we discuss Markov chains and the computation of error estimates. The methods that we introduce in the next four chapters are quite different from those in Parts II and III: stochastic or quantum Monte Carlo methods. In stochastic methods, instead of solving deterministically for properties of the quantum many-body system, one sets up a random walk that samples for the properties. Historically the most important role of QMC for the electronic structure field has been to provide input into the other methods, most notably the QMC calculation of the HEG [109], used for the exchange– correlation functional in DFT. A second important role has been as benchmarks for other methods such asGW. There are systems for which QMC is uniquely suited, for example the Wigner transition in the low-density electron gas, see Sec. 3.1. In this chapter we introduce general properties of simulations, in particular Markov chains, and error estimates. In the following chapters we will apply this theory to three general classes of quantum Monte Carlo algorithms, namely variational (Ch. 23), projector (Ch. 24), and path-integral Monte Carlo (Ch. 25); Ch. 18 already introduced the QMC calculation of the impurity Green's function used in the dynamical mean-field method.We note that there are a variety of other QMC methods not covered in this book. Simulations First let us define what we mean by a simulation, since the word has other meanings in applied science. The dimensionality of phase space (i.e., the Hilbert space for a quantum system) is large or infinite. Even a classical system requires the positions and momenta of all particles, and, hence, the phase space for N classical particles has dimensionality 6 N .

Cambridge University Press eBooks•May 31, 2016•1 citation

Statistical properties of one-dimensional Bose gas

Przemysław Bienias, Krzysztof Pawłowski, Mariusz Gajda +1 more

The Monte Carlo method within the so-called classical field approximation is applied to one-dimensional, weakly interacting, repulsive Bose gas trapped in a harmonic potential. Equilibrium statistical properties of the condensate are calculated within a canonical ensemble. We also calculate experimentally relevant, low-order correlation functions of the whole gas.

arXiv:1008.3277•Physical Review A•Mar 14, 2011•20 citations
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and the atoms are restricted to sites on a one-dimensional lattice. A path integral formalism developed within the context of the canonical ensemble is utilized, where the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp in the context of a square well potential, forcing the qp to occupy bound states. We consider a one-dimensional square well potential where all atoms on the lattice are occupied with one atom with an on-site potential except for a contiguous set of sites of various lengths centered at the middle of the lattice. Comparison of the potential energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the numerical calculations.
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and atoms are restricted to the sites of a one-dimensional lattice. A path integral formalism is developed within the context of the canonical ensemble in which the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. For the case of a free particle, analytical expressions for the energy, its fluctuations, and the qp-qp correlation function are derived and compared with the Monte Carlo simulations. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp for a periodic interaction potential, forcing the qp to occupy extended states. We consider a striped potential in one dimension, where every other lattice site is occupied by an atom with potential ε, and every other lattice site is empty. This potential serves as a stress test for the path integral formalism because of its rapid site-to-site variation. An analytical solution was determined in this case by utilizing Bloch's theorem due to the periodicity of the potential. Comparisons of the potential energy, the total energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the analytical calculations.
We study a one-dimensional two-component Fermi gas in a harmonic trapping potential using finite-temperature lattice quantum Monte Carlo methods. We are able to compute observables in the canonical ensemble via an efficient projective approach. Results for density profiles, correlations, as well as energy-related observables are presented for systems with up to 80 particles and various temperatures. Our simulations reproduce known numerical results and compare well against available experimental data close to the ground state, while at higher temperature they are benchmarked against the exact solution of the two-particle system. This provides an indication that a standard lattice discretization is sufficient to capture the physics of the trapped system. In the special case of a spin-imbalanced gas, we find no sign problem in the studied parameter ranges, allowing access without the need of specialized methods. This includes simulations close to the ground state and at large population imbalance, where we present results for density correlations, indicating pairing at finite total momentum.
We investigate the thermodynamic properties of a dilute Bose gas in a correlated random potential using exact path integral Monte Carlo methods. The study is carried out in continuous space and disorder is produced in the simulations by a three-dimensional (3D) speckle pattern with tunable intensity and correlation length. We calculate the shift of the superfluid transition temperature due to disorder and we highlight the role of quantum localization by comparing the critical chemical potential with the classical percolation threshold. The equation of state of the gas is determined in the regime of strong disorder, where superfluidity is suppressed and the normal phase exists down to very low temperatures. We find a T 2 dependence of the energy in agreement with the expected behavior in the Bose glass phase. We also discuss the major role played by the disorder correlation length and we make contact with a Hartree–Fock mean-field approach that holds if the correlation length is very large. The density profiles are analyzed as a function of temperature and interaction strength. Effects of localization and the depletion of the order parameter are emphasized in the comparison between local condensate and total density. At very low temperature, we find that the energy and the particle distribution of the gas are very well described by the T =0 Gross–Pitaevskii theory, even in the regime of very strong disorder.
… a general method, suitable for electronic computing machines, of calculating the properties of any substance which may be considered as composed of interacting individual molecules. N. Metropolis et al. , 1953 Summary Quantum Monte Carlo methods have been very useful in providing exact results, or, at least, exact constraints on properties of electronic systems, in particular for the homogeneous electron gas. The results are, in many cases, more accurate than those from other quantum many-body methods, and provide unique capabilities and insights. In this chapter we introduce the general properties of stochastic methods and motivate their use on the quantum many-body problem. In particular, we discuss Markov chains and the computation of error estimates. The methods that we introduce in the next four chapters are quite different from those in Parts II and III: stochastic or quantum Monte Carlo methods. In stochastic methods, instead of solving deterministically for properties of the quantum many-body system, one sets up a random walk that samples for the properties. Historically the most important role of QMC for the electronic structure field has been to provide input into the other methods, most notably the QMC calculation of the HEG [109], used for the exchange– correlation functional in DFT. A second important role has been as benchmarks for other methods such asGW. There are systems for which QMC is uniquely suited, for example the Wigner transition in the low-density electron gas, see Sec. 3.1. In this chapter we introduce general properties of simulations, in particular Markov chains, and error estimates. In the following chapters we will apply this theory to three general classes of quantum Monte Carlo algorithms, namely variational (Ch. 23), projector (Ch. 24), and path-integral Monte Carlo (Ch. 25); Ch. 18 already introduced the QMC calculation of the impurity Green's function used in the dynamical mean-field method.We note that there are a variety of other QMC methods not covered in this book. Simulations First let us define what we mean by a simulation, since the word has other meanings in applied science. The dimensionality of phase space (i.e., the Hilbert space for a quantum system) is large or infinite. Even a classical system requires the positions and momenta of all particles, and, hence, the phase space for N classical particles has dimensionality 6 N .