In my dissertation, I will discuss unconventional superfluid states of various bosonic systems and present benchmark calculations for phase diagrams. The method of study is based on quantum Monte Carlo simulations by the Worm algorithm. The two qualitatively different systems to be discussed in the thesis are: (i) superfluidity of lower dimensional objects, i.e dislocations and defects, embedded in solid structures both in optical lattices and in realistic systems such as 4He . (ii) the two-component Bose-Hubbard model. Besides the interesting phases and phase diagrams that they exhibit, bosonic optical lattice systems are also interesting for studies of quantum magnetism where under certain conditions they can be mapped onto various spin Hamiltonians. On the other hand, superfluid dislocations in 4He is an important and interesting subject for it's relevance to supersolid behavior observed in solid 4 He . I will also present technical details of the path integral Monte Carlo and the Worm algorithm and generalization of the algorithm to the two-component bosonic systems.
In my dissertation, I will discuss unconventional superfluid states of various bosonic systems and present benchmark calculations for phase diagrams. The method of study is based on quantum Monte Carlo simulations by the Worm algorithm. The two qualitatively different systems to be discussed in the thesis are: (i) superfluidity of lower dimensional objects, i.e dislocations and defects, embedded in solid structures both in optical lattices and in realistic systems such as 4He . (ii) the two-component Bose-Hubbard model. Besides the interesting phases and phase diagrams that they exhibit, bosonic optical lattice systems are also interesting for studies of quantum magnetism where under certain conditions they can be mapped onto various spin Hamiltonians. On the other hand, superfluid dislocations in 4He is an important and interesting subject for it's relevance to supersolid behavior observed in solid 4 He . I will also present technical details of the path integral Monte Carlo and the Worm algorithm and generalization of the algorithm to the two-component bosonic systems.
In this dissertation I present results for lattice boson systems based on quantum Monte Carlo simulations by the Worm algorithm. Lattice bosons can be realized by ultracold gases in optical lattices and, under certain conditions, they are described by the Bose-Hubbard model. I will discuss the ground state, i.e. the phase diagram and properties of elementary excitations, as well as finite temperature thermodynamic properties of the two- and three-dimensional systems. These results provide bench-marks and guidance for experimentalists. I will also discuss the phase diagram of the one-dimensional hard-core Bose-Hubbard model with three-body interactions. The model is realized by cold polar molecules in optical lattices. The ground state presents a novel solid phase at unconventional filling, characterized by coexisting charge density wave and bond orders. Such phase has not been predicted by the preexisting mean field theory.
This thesis presents results from large scale Monte Carlo simulations of systems subject to a superfluid phase transition in the presence of disorder. The simulations are performed by state-of-the-art, collective Monte Carlo algorithms treating phase degrees of freedom in effective models with amplitude fluctuations integrated out. In Paper I a model system for the possible solid to supersolid transition in 4He is presented.The Wolff cluster algorithm is used to study how the presence of linearly correlated random defects is able to alter the universality class of the 3-dimensional XY-model. In the pure case the superfluid density and heat capacity have singular onsets, which are not seen in the supersolid experiments where instead a smooth onset is obtained. Using finite size scaling of Monte Carlo data, we find a similar smooth onset in our simulations, governed by exponents ν=1 for the superfluid density and α=-1 for the heat capacity. These results are in qualitative agreement with experiments for the observed transition in solid 4He. In Paper II a systematic investigation of the scaling result z=d for the dynamic critical exponentat the Bose glass to superfluid quantum phase transition is performed. The result z=d has been believed to be exact for about 20 years, but although it has been questioned lately no accurate estimate of z has been available. An effective link current model of quantum bosons at T=0 with disorder in 2D is simulated using highly effective worm Monte Carlo simulations.The data analysis is based on a finite size scaling approach todetermine the quantum correlation time from simulationdata for boson world lines without any a priori assumption on the critical parameters. The resulting critical exponents are z=1.8 \pm 0.05, ν=1.15 \pm 0.03, and η=-0.3 \pm 0.1. This suggests that z=d is not satisfied.
This thesis is divided into two parts. In the first part we study quantum phases in bosonic systems in an optical lattice by using numerical unbiased Quantum Monte Carlo (QMC) method. Ultracold atoms experiments in optical lattices provide a possibility to simulate the materials of condensed matter in a clean and well-controled way. We focus on two components bosonic systems where exotic phases such as pair-superfluid and pair-supersolid appear. In the second part we provide numerical methods based on QMC simulations to study the entanglement properties of strong correlated systems. By employing the replica trick, we reconstruct the entanglement spectrum from the Renyi entropies. Furthermore, we study the trace of the power of the partial transposed reduced density matrix, which is related to the entanglement measurement negativity for mixed states. In the following we briefly summarize each chapter. In Chapter 1 we very briefly introduce the cold atom systems and the connection with QMC simulations. In Chapter 2 we review the QMC method based on the path integral (world line) representation. We focus on the directed worm algorithm which is an efficient algorithm with global updtae for bosonic and spin systems. All the following methods in this thesis – the method of two component bosonic systems, the reconstruction of entanglement spectrum and the measuring of partial transposed quantities, are based on directed worm algorithm introduced in this chapter. In Chapter 3 we discuss two component bosons in a square lattice. We show that the interspecies attraction and nearest-neighbor intraspecies repulsion result in the pair-supersolid phase, where a diagonal solid order coexists with an off-diagonal pair-superfluid order. The quantum and thermal transitions out of the pair-supersolid phase are characterized. It is found that there is a direct first-order transition from the pair-supersolid phase to the double-superfluid phase without an intermediate region. Furthermore, the melting of the pair-supersolid occurs in two steps. Upon heating, first the pair-superfluid is destroyed via a Kosterlitz-Thouless transition, then the solid order melts via an Ising transition. In Chapter 4 we represent a new method to reconstruct a subset of the entanglement spectrum of quantum many body systems by QMC, where the method can in principle be applied to two or higher dimension. The approach builds on the replica trick to evaluate particle number resolved traces of the first n of powers of a reduced density matrix. From this information we reconstruct first n entanglement spectrum levels using a polynomial root solver. We illustrate the power and limitations of the method by an application to the extended Bose-Hubbard model in one dimension where we are able to resolve the quasidegeneracy of the entanglement spectrum in the Haldane-insulator phase. In general, the method is able to reconstruct the largest few eigenvalues in each symmetry sector. In Chapter 5 we devise a Quantum Monte Carlo (QMC) method to calculate the moments of the partially transposed reduced density matrix at finite temperature. These are used to construct scale invariant combinations that are related to the negativity, a true measure of entanglement for two intervals embedded in a chain. In particular, we study several scale invariant combinations of the moments for the 1D hard-core boson model. For two adjacent intervals unusual finite size corrections are present, showing parity effects that oscillate with a filling dependent period. For large chains we find perfect agreement with conformal field theory (CFT) calculations. Oppositely, for disjoint intervals corrections are more severe and CFT is recovered only asymptotically. Furthermore, we provide evidence that their exponent is the same as that governing the corrections of the mutual information. Additionally we study the 1D Bose-Hubbard model in the superfluid phase. The finite-size effects are smaller and QMC data are already in impressive agreement with CFT at moderate large sizes.
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.
In this dissertation I present results for Bose-Hubbard model in 2D obtained with quantum Monte Carlo simulations by the Worm algorithm and Mean Field techniques. First I study a uniform system and I describe how the Mottinsulator-to-superfluid transition for a majority component is affected by the presence of a minority superfluid one. Then I focus on magnetic-like ground states known as checkerboard phase which can be obtained in the strongly interacting regime. I am able to establish constraints on parameters relevant for experimental setups which allows the considered phase to manifest
Disorder is ubiquitous in condensed matter systems, but a thorough understanding of these systems is hindered by poor control over the nature of disorder and competing interactions. Ultracold gases trapped in optical lattices, on the other hand, offer an unprecedented level of control over interactions and disorder, and are ideal candidates to test theoretical predictions and study fascinating phenomena resulting from the interplay between disorder, interaction, and quantum degeneracy. In this dissertation, I present my research on strongly correlated many-body lattice bosons in the presence of disordered potentials. My results are based on quantum Monte Carlo simulations by the Worm algorithm. Experimentally, lattice bosons can be realized by ultracold gases in optical lattices. I studied the ground state phase diagram of the above systems in the presence of diagonal (quasi-periodic disordered potential or random disordered potential) and off-diagonal disorder (in the form of site dilution). First, I will discuss the ground state phase diagram of two-dimensional bosons in quasi-periodic lattices. Then, I will discuss the phase diagram as well as finite temperature thermodynamic properties of two-dimensional dipolar lattice bosons in the presence of random diagonal disordered potentials. Finally, I will discuss the phase diagram of two-dimensional hard-core lattice bosons system in the presence of long-range hopping and long-range two-body interactions both in the absence of disorder and in the presence of site dilution (equivalent to off-diagonal disorder). This system is equivalent to the long-range XXZ model as realized by polar molecules trapped in a deep optical lattice. These results provide theoretical guidance for experimentalists to find quantum phase transitions as well as exotic quantum phases in strongly correlated bosonic lattice systems.