We evaluate the Bose-Einstein condensate density and the superfluid fraction of bosons in a periodic external potential using path-integral Monte Carlo methods. The periodic lattice consists of a cubic cell containing a potential well that is replicated along one dimension using periodic boundary conditions. The aim is to describe bosons in a one-dimensional optical lattice or helium confined in a periodic porous medium. The one-body density matrix is evaluated and diagonalized numerically to obtain the single boson natural orbitals and the occupation of these orbitals. The condensate fraction is obtained as the fraction of bosons in the orbital that has the highest occupation. The superfluid density is obtained from the winding number. From the condensate orbital and superfluid fraction, we investigate (1) the impact of the periodic external potential on the spatial distribution of the condensate, and (2) the correlation of localizing the condensate into separated parts and the loss of superflow along the lattice. For high-density systems, as the well depth increases, the condensate becomes depleted in the wells and confined to the plateaus between successive wells, as in pores between necks in a porous medium. For low-density systems, as the well depth increases the BEC is localized at the center of the wells (tight binding) and depleted between the wells. In both cases, the localization of the condensate suppresses superflow leading to a superfluid-insulator crossover. The impact of the external potential on the temperature dependence of the superfluidity is also investigated. The external potential suppresses the superfluid fraction at all temperatures, with a superfluid fraction significantly less than one at low temperature. The addition of an external potential does not, however, significantly reduce the transition temperature.
We evaluate the Bose-Einstein condensate density and the superfluid fraction of bosons in a periodic external potential using path-integral Monte Carlo methods. The periodic lattice consists of a cubic cell containing a potential well that is replicated along one dimension using periodic boundary conditions. The aim is to describe bosons in a one-dimensional optical lattice or helium confined in a periodic porous medium. The one-body density matrix is evaluated and diagonalized numerically to obtain the single boson natural orbitals and the occupation of these orbitals. The condensate fraction is obtained as the fraction of bosons in the orbital that has the highest occupation. The superfluid density is obtained from the winding number. From the condensate orbital and superfluid fraction, we investigate (1) the impact of the periodic external potential on the spatial distribution of the condensate, and (2) the correlation of localizing the condensate into separated parts and the loss of superflow along the lattice. For high-density systems, as the well depth increases, the condensate becomes depleted in the wells and confined to the plateaus between successive wells, as in pores between necks in a porous medium. For low-density systems, as the well depth increases the BEC is localized at the center of the wells (tight binding) and depleted between the wells. In both cases, the localization of the condensate suppresses superflow leading to a superfluid-insulator crossover. The impact of the external potential on the temperature dependence of the superfluidity is also investigated. The external potential suppresses the superfluid fraction at all temperatures, with a superfluid fraction significantly less than one at low temperature. The addition of an external potential does not, however, significantly reduce the transition temperature.
Several microscopic theories point out that Bose-Einstein condensation (BEC), i.e., a macroscopic occupation of the lowest energy single particle state in many-boson systems, may appear also in quantum fluids and solids and that it is at the origin of the phenomenon of superfluidity. Nevertheless, the connection between BEC and superfluidity is still matter of debate, since the experimental evidences indicating a non zero condensate fraction in superfluid helium are only indirect. In the theoretical study of BEC in quantum fluids and solids, perturbative approaches are useless because of the strong correlations between the atoms, arising both from the interatomic potential and from the quantum nature of the system. Microscopic Quantum Monte Carlo simulations provide a reliable description of these systems. In particular, the Path Integral Monte Carlo (PIMC) method is very suitable for this purpose. This method is able to provide exact results for the properties of the quantum system, both at zero and finite temperature, only with the definition of the Hamiltonian and of the symmetry properties of the system, giving an easy picture for superfluidity and BEC in many-boson systems. In this thesis, we apply PIMC methods to the study of several quantum fluids and solids. We describe in detail all the features of PIMC, from the sampling methods to the estimators of the physical properties. We present also the most recent techniques, such as the high-order approximations for the thermal density matrix and the worm algorithm, used in PIMC to provide reliable simulations. We study the liquid phase of condensed 4He, providing unbiased estimations of the one-body density matrix g1(r). We analyze the model for g1(r) used to fit the experimental data, highlighting its merits and its faults. In particular we see that, even if it presents some difficulties in the description of the overall behavior of g1(r), it can provide an accurate estimation of the kinetic energy K and of the condensate fraction n0 of the system. Furthermore, we show that our results for n0 as a function of the pressure are in a good agreement with the most recent experimental results. The study of the solid phase of 4He is the most significant part of this thesis. The recent observation of non classical rotational inertia (NCRI) effects in solid helium has generated big interest in the study of an eventual supersolid phase, characterized at the same time by crystalline order and superfluidity. Nevertheless, until now it has been impossible to give a theoretical model able to describe all the experimental evidences. In this work, we perform PIMC simulations of 4He at high densities, according to different microscopic configurations of the atoms. In commensurate crystals we see that BEC does not appear, our model being able to reproduce the momentum distribution obtained form neutron scattering experiments. In a crystal with vacancies, we have been able to see a transition to a superfluid phase at temperatures in agreement with experimental results if the vacancy concentration is low enough. In amorphous solids, superfluid effects are enhanced but appear at temperatures higher than the experimental estimation for the transition temperature. Finally, we study also metastable disordered configurations in molecular para-hydrogen at low temperature. The aim of this study is to investigate if a Bose liquid other than helium can display superfluidity. Choosing accurately a ¿quantum liquid¿ initial configuration and the dimensions of the simulation box, we have been able to frustrate the formation of the crystal and to calculate the temperature dependence of the superfluid density, showing a transition to a superfluid phase at temperatures close to 1 K.
There is a growing interest in the relation between Bose-Einstein condensation (BEC) and the superfluidity. A Bose system confined in random media such as porous glass is suitable for studying this relation because BEC and superfluidity can be suppressed and controlled in such a disordered environment. However, it is not clear how this relation is affected by disorder and there are few theoretical studies that can be quantitatively tested by experiment. In this work we develop a dilute Bose gas model with a random potential that takes into account the pore-size dependence of porous glass. Then we compare our model with the measured low-temperature specific heat, condensate density, and superfluid density of 4He in Vycor glass. This comparison uses no free parameters. We predict phenomena at low temperatures: First, the random potential causes a T-linear specific heat instead of the T3 dependence that is usually caused by phonons. Second, the BEC can remain even when the superfluidity disappears at low densities. Third, the system makes a reentrant transition at low densities; that is, the superfluid phase changes to the normal phase again as the temperature is reduced. This reentrant transition is more likely to be observed when the strength of the random potential is increased.
We evaluate the zero temperature properties and Bose-Einstein condensation (BEC) of hard sphere bosons in a harmonic trap using Quantum Monte Carlo methods. The chief purpose of this work is to go beyond the dilute limit, to test the limits of the Gross-Pitaevskii equation and related mean field approximations and to explore the role of interactions in determining the zero temperature properties of the trapped Bose gas. The density is increased by adjusting both the number of trapped bosons, N , and the s-wave scattering length, a, to study systems from the highly dilute region corresponding to early experiments in trapped BEC [2, 3] up to liquid He densities and beyond. Rather than relying on the perturbative Bogoliubov approximation (which assumes a large condensate fraction) to describe the condensate, we use the one-body density matrix (OBDM) formulation of BEC so that the properties of the condensate for systems with arbitrarily large interactions may be studied. In this formulation of BEC, condensate properties are obtained by diagonalizing the OBDM and obtaining the corresponding single particle “natural orbitals” and their occupation numbers for the system. The condensate wave function and condensate fraction are then obtained from the single particle orbital(s) with macroscopic occupation (N0 >> 1). Within this framework, we calculate the effects of interactions and increased density on the ground state energy, the density profile, the momentum distribution, the condensate fraction and condensate “wave-function” and several other properties.
We investigate the properties of hard-core bosons in harmonic traps over a wide range of densities. Bose-Einstein condensation is formulated using the one-body density matrix (OBDM) which is equally valid at low and high densities. The OBDM is calculated using diffusion Monte Carlo methods and it is diagonalized to obtain the ``natural'' single-particle orbitals and their occupation, including the condensate fraction. At low boson density, ${\mathrm{na}}^{3}<{10}^{\ensuremath{-}5},$ where n=N/V and a is the hard-core diameter, the condensate is localized at the center of the trap. As na3 increases, the condensate moves to the edges of the trap. At high density, it is localized at the edges of the trap. At ${\mathrm{na}}^{3}<~{10}^{\ensuremath{-}4},$ the Gross-Pitaevskii theory of the condensate describes the whole system within 1 At ${\mathrm{na}}^{3}\ensuremath{\approx}{10}^{\ensuremath{-}3},$ corrections are 3 to the Grass-Pitaevskii energy but 30 to the Bogoliubov prediction of the condensate depletion. At ${\mathrm{na}}^{3}\ensuremath{\gtrsim}{10}^{\ensuremath{-}2},$ mean-field theory fails. At ${\mathrm{na}}^{3}\ensuremath{\gtrsim}0.1,$ the bosons behave more like a liquid 4He droplet than a trapped boson gas.
Exact calculation of the condensate fraction in multidimensional inhomogeneous interacting Bose systems in a confining potential of arbitrary shape is a difficult computational problem. We have developed an iterative procedure which allows us to calculate the condensate fraction as well as the corresponding eigenfunction of the one-body density matrix. We successfully validate this procedure in diffusion Monte Carlo simulations of a Bose gas in an optical lattice at zero temperature. We also discuss the relation between different criteria used for testing coherence in cold Bose systems, such as the fraction of particles that are superfluid, condensed, or in the zero-momentum state.
We present a theoretical study of the condensation of bosons in tight-binding bands corresponding to simple cubic, body-centered cubic, and face-centered cubic lattices. We have analyzed noninteracting bosons, weakly interacting bosons using the Bogoliubov method, and strongly interacting bosons through a renormalized Hamiltonian approach valid for the number of bosons per site less than or equal to unity. In all the cases studied, we find that bosons in a body-centered cubic lattice have the highest Bose condensation temperature. The growth of the condensate fraction of noninteracting bosons is found to be very close to that of free bosons. The interaction partially depletes the condensate at zero temperature and close to it, while enhancing it beyond this range below the Bose-Einstein condensation temperature. Strong interaction enhances the boson effective mass as the band-filling is increased and eventually localizes the bosons to form a Bose-Mott-Hubbard insulator for integer filling.