The goal of this work is to lay the groundwork to construct and characterize a quantum device; which we refer to as a superfluid ring lattice; that could serve as a multi-qubit system in the future. Accordingly, a mathematical framework, called the Integer Lattice Method (ILM), is exploited to construct a two-dimensional optical landscape which could facilitate a superfluid ring qubit. The Integer Lattice Method allows one to design and explore both periodic and quasi-periodic structured coherent wave interference patterns. Furthermore, the formalism allows for a direct link to experimental realization. The lattices obtained from ILM can be investigated using WA-PIMC. In particular, the spatial and superfluid density at equilibrium are observables of interest to obtain our objective. In this thesis, the ab-initio Path Integral Monte Carlo Worm algorithm is implemented with the future aim of investigating the construction of superfluid ring lattices. It is written in independent and interchangeable modules in the novel programming language Julia. To ensure scalability, a custom nearest-neighbour algorithm is added. The simulation software is benchmarked by comparing it with exact analytical results from the non-interacting Bose gas model. Emerging issues with our implementation of the Worm algorithm are identified and thoroughly investigated. Finally, some preliminary results on the equilibrium density distribution of the found ILM lattices are presented and discussed.
The goal of this work is to lay the groundwork to construct and characterize a quantum device; which we refer to as a superfluid ring lattice; that could serve as a multi-qubit system in the future. Accordingly, a mathematical framework, called the Integer Lattice Method (ILM), is exploited to construct a two-dimensional optical landscape which could facilitate a superfluid ring qubit. The Integer Lattice Method allows one to design and explore both periodic and quasi-periodic structured coherent wave interference patterns. Furthermore, the formalism allows for a direct link to experimental realization. The lattices obtained from ILM can be investigated using WA-PIMC. In particular, the spatial and superfluid density at equilibrium are observables of interest to obtain our objective. In this thesis, the ab-initio Path Integral Monte Carlo Worm algorithm is implemented with the future aim of investigating the construction of superfluid ring lattices. It is written in independent and interchangeable modules in the novel programming language Julia. To ensure scalability, a custom nearest-neighbour algorithm is added. The simulation software is benchmarked by comparing it with exact analytical results from the non-interacting Bose gas model. Emerging issues with our implementation of the Worm algorithm are identified and thoroughly investigated. Finally, some preliminary results on the equilibrium density distribution of the found ILM lattices are presented and discussed.
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.
Using imaginary time, quantum statistical mechanics of a finite-temperature system in thermodynamical equilibrium turns into a problem of classical ring polymers made of particle paths. We need to consider all possible ring polymers at a given temperature, which again is where Monte Carlo methods are effective, especially using a so-called worm algorithm. We show how paths can be sampled using Monte Carlo, and how the physical properties, such as energy and radial distribution, are computed from the paths. Identical particles can have their paths exchanged at will, and we see how boson superfluidity comes out of this picture. Finally, the stochastic series expansion method is introduced to show finite temperature Hubbard model can be simulated.
We present a new approach to path integral Monte Carlo (PIMC) simulations based on the worm algorithm, originally developed for lattice models and extended here to continuous-space many-body systems. The scheme allows for efficient computation of thermodynamic properties, including winding numbers and off-diagonal correlations, for systems of much greater size than that accessible to conventional PIMC simulations. As an illustrative application of the method, we simulate the superfluid transition of 4He in two dimensions.
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.
We present a novel and open-source implementation of the worm algorithm, which is an algorithm to simulate Bose-Hubbard and sign-positive spin models using a path-integral representation of the partition function. The code can deal with arbitrary lattice structures and assumes spin-exchange terms, or bosonic hopping amplitudes, between nearest-neighbor sites, and local or nearest-neighbor interactions of the density-density type. We explicitly demonstrate the near-linear scaling of the algorithm with respect to the system volume and the inverse temperature and analyze the autocorrelation times in the vicinity of a U(1) U ( 1 ) second order phase transition. The code is written in such a way that extensions to other lattice models as well as closely-related sign-positive models can be done straightforwardly on top of the provided framework.
We present extensive ab initio path-integral Monte Carlo (PIMC) simulations of two-dimensional quantum dipole few-body systems ($2\ensuremath{\le}N\ensuremath{\le}7$) in a harmonic confinement, taking into account both Bose- and Fermi-statistics. This allows us to study the nonclassical rotational inertia, which can lead to a negative superfluid fraction in the case of fermions [Phys. Rev. Lett. 112, 235301 (2014)]. Moreover, we study in detail the structural characteristics of such systems and are able to clearly resolve the impact of quantum statistics on density profiles and the respective shell structure. Further, we present results for a more advanced center-two-particle correlation function [Phys. Rev. E 91, 043104 (2015)], which allows detection of differences between Fermi and Bose systems even when they are almost absent in other observables like the density. Overall, we find that bosonic systems sensitively react to even small values of the dipole-dipole coupling strength, whereas such a weak interaction is effectively masked for fermions by the Pauli exclusion principle. In addition, the abnormal superfluid fraction for fermions is not reflected by the structural properties of the system, which are equal to the bosonic case even though the moments of inertia diverge from each other. Lastly, we have explored the possibility of fermionic PIMC simulations of quantum dipole systems despite the notorious fermion sign problem, which can be further extended in future investigations in this field.