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Quantum Monte Carlo study of ultracold bosons in optical lattices

Barbara Capogrosso-Sansone

Published Jan 1, 2008• 1 citation
OpenAlex

Abstract

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.

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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.
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.
This dissertation serves as a summary of my Ph.D. work numerically studying equilibrium and non-equilibrium properties of strongly-interacting one-dimensional (1D) boson systems. This work is motivated by the fact that 1D systems are realizable and highly controllable with ultracold atoms in optical lattice and atom chip experiments. We apply a recent worm algorithmic Monte Carlo approach developed for 1D continuous systems to study their equilibrium properties, both with and without an underlying lattice. We also apply an exact lattice approach based on the Bose-Fermi mapping to check our Monte Carlo results in the Tonks-Girardeau limit, and more importantly, to study far-from-equilibrium expansion dynamics of the systems. We first study the scaling of one-particle correlations of the harmonically trapped Lieb-Liniger gas with changing temperature and interaction strength. Based on the universal behaviors of the density and momentum profiles, we are able to determine the effective parameters needed to fully characterize the system. We also find that the Tonks-Girardeau limit at low temperatures is the ideal regime for the experimental observation of the 1/k41/k^41/k4 momentum tail. An extra periodic lattice can drive the transition from superfluid to Mott insulator states. Exact and complete phase diagrams for such transitions are available only in the weak interacting and deep lattice limit, in which the system can be described using one-band Bose-Hubbard model. Beyond this limit, we use the worm algorithm in continuous space to map out the phase diagrams at various interaction strengths. We compare our phase diagrams with one-band Bose-Hubbard predictions and identify the regime where the one-band description breaks down. We introduce an inverse confined scattering solution to obtain effective Hubbard parameters, with which the Bose-Hubbard model provides correct results for strong interactions and deep lattices at unit filling. In addition to the equilibrium properties, we also study the expansion dynamics of ultracold atoms in the hard-core limit. Experimentally, this is usually achieved by turning off confining potentials and letting atoms expand in optical lattices. Theoretical studies from initial ground states predicted the occurrence of fermionization of the momentum distribution after long expansion times. In addition, quasicondensation at finite momenta emerges when expanding from Mott insulating domains. Here, we develop a finite-temperature extension of the lattice approach for dynamics. We find the dynamical ferminoization of the momentum distributions at all temperatures. For expansion from initial Mott domains, we observe enhanced correlations reminiscent of dynamical quasicondensation. Surprisingly, we find the systems appear to cool down during the melting of the Mott domains. We use an emergent local Hamiltonian to understand these emergent phenomena.
This tutorial is a theoretical work, in which we study the physics of ultra-cold dipolar bosonic gases in optical lattices. Such gases consist of bosonic atoms or molecules that interact via dipolar forces, and that are cooled below the quantum degeneracy temperature, typically in the nK range. When such a degenerate quantum gas is loaded into an optical lattice produced by standing waves of laser light, new kinds of physical phenomena occur. These systems realize then extended Hubbard-type models, and can be brought to a strongly correlated regime. The physical properties of such gases, dominated by the long-range, anisotropic dipole-dipole interactions, are discussed using the mean-field approximations, and exact Quantum Monte Carlo techniques (the Worm algorithm).
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.
Ultracold atomic gases may be the ultimate quantum simulator.These isolated systems have the lowest temperatures in the observable universe, and their properties and interactions can be precisely and accurately tuned across a full spectrum of behaviors, from few-body physics to highly-correlated many-body effects.The ability to impose potentials on and tune interactions within ultracold gases to mimic complex systems mean they could become a theorist's playground.One of their great strengths, however, is also one of the largest obstacles to this dream: isolation.This thesis touches on both of these themes.First, methods to characterize phases and quantum critical points, and to construct finite temperature phase diagrams using experimentally accessible observables in the Bose Hubbard model are discussed.Then, the transition from a weakly to a strongly interacting Bose-Fermi mixture in the continuum is analyzed using zero temperature numerical techniques.Real materials can be emulated by ultracold atomic gases loaded into optical lattice potentials.We discuss the characteristics of a single boson species trapped in an optical lattice (described by the Bose Hubbard model) and the hallmarks of the quantum critical region that separates the superfluid and the Mott insulator ground states.We propose a method to map the quantum critical region using the single, experimentally accessible, local quantity R, the ratio of compressibility to local number fluctuations.The procedure to map a phase diagram with R is easily generalized to inhomogeneous systems and generic many-body Hamiltonians.We illustrate it here using quantum Monte Carlo simulations of the 2D Bose Hubbard model.Secondly, we investigate the transition from a degenerate Fermi gas weakly coupled List of Tables Table Page 2.1 Techniques to Probe Atoms in Optical Lattices . . . . . .
One of the most promising applications of ultracold gases in optical lattices is the possibility to use them as quantum emulators of more complex condensed matter systems. We provide benchmark calculations, based on exact quantum Monte Carlo simulations, for the emulator to be tested against. We report results for the ground state phase diagram of the two-dimensional Bose-Hubbard model at unity filling factor. We precisely trace out the critical behavior of the system and resolve the region of small insulating gaps, $\ensuremath{\Delta}⪡J$. The critical point is found to be (J/U)c=0.05974(3){(J/U)}_{c}=0.05974(3)(J/U)c​=0.05974(3), in perfect agreement with the high-order strong-coupling expansion method of Elstner and Monien [Phys. Rev. B 59, 12184 (1999)]. In addition, we present data for the effective mass of particle and hole excitations inside the insulating phase and obtain the critical temperature for the superfluid-normal transition at unity filling factor.