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arXiv:1412.4529

Quantum Monte Carlo study of ultracold gases (PhD thesis)

G. E. Astrakharchik

Published Dec 15, 2014• 4 citations
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Abstract

This Dissertation presents results of a thorough study of ultracold bosonic and fermionic gases in three-dimensional and quasi-one-dimensional systems. Although the analyses are carried out within various theoretical frameworks (Gross-Pitaevskii, Bethe ansatz, local density approximation, etc.) the main tool of the study is the Quantum Monte Carlo method in different modifications (variational Monte Carlo, diffusion Monte Carlo, fixed-node Monte Carlo methods). We benchmark our Monte Carlo calculations by recovering known analytical results (perturbative theories in dilute limits, exactly solvable models, etc.) and extend calculations to regimes, where the results are so far unknown. In particular we calculate the equation of state and correlation functions for gases in various geometries and with various interatomic interactions.

DOI
10.48550/arxiv.1412.4529

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•Dec 13, 2019•2 citations
This Dissertation presents results of a thorough study of ultracold bosonic and fermionic gases in three-dimensional and quasi-one-dimensional systems. Although the analyses are carried out within various theoretical frameworks (Gross-Pitaevskii, Bethe ansatz, local density approximation, etc.) the main tool of the study is the Quantum Monte Carlo method in different modifications (variational Monte Carlo, diffusion Monte Carlo, fixed-node Monte Carlo methods). We benchmark our Monte Carlo calculations by recovering known analytical results (perturbative theories in dilute limits, exactly solvable models, etc.) and extend calculations to regimes, where the results are so far unknown. In particular we calculate the equation of state and correlation functions for gases in various geometries and with various interatomic interactions.
In this Thesis we will theoretically address some issues concerning the Physics of ultracold Fermi gases, all of them with experimental relevance. The field of ultracold gases, and more recently of ultracold Fermi gases, is gathering a lot of experimental and theoretical interest for two main reasons: the great control on the relevant parameters of the problem and the relative simplicity of the minimal theory which is able to correctly describe the system. Building upon this solid background, ultracold gases provided an ideal laboratory for testing more refined theories and also for addressing fundamental issues of quantum mechanics as well as for simulating more complex physical systems such as those encountered in condensed matter. Even if the effective hamiltonian of ultracold gases can be simple, due to the diluteness of the system and the low temperature, which imply low energy physics, the solution of the quantum mechanic equations governing the state of these systems is not always simple. For the static properties usually mean-field solutions exist or perturbative expansions can be produced in some regimes. However Quantum Monte Carlo (QMC) techniques provide more accurate results especially in the strongly interacting regimes. For confined systems it is possible to use QMC only for a few particles, so that, for large number of particles, a fruitful combined use of Density Functional Theory (DFT) and QMC is necessary. The study of the dynamics of ultracold gases has received little attention with QMC techniques, due to the intrinsic computational difficulty of the many-body problem, so that general hydrodynamic equations are often used for studying the propagation of smoothly varying perturbations. In this Thesis we use QMC techniques for studying the problem of ferromagnetism in repulsive or effectively repulsive ultracold gases without a lattice and the problem of the Bardeen-Cooper-Schrieffer to Bose-Einstein-Condensation (BCS-BEC) crossover in two dimensions. We use DFT in the Local Density Approximation (LDA) for calculating the density profiles of ultracold Fermi gases in harmonic magneto-optical traps, starting from QMC equations of state. We study the propagation of first and second sound in ultracold Fermi gases in cylindrical geometry, using the hydrodynamic equations of superfluids.
We study the behaviour of quasi-one-dimensional (quasi-1D) Bose gases by Monte Carlo techniques, i.e. by the variational Monte Carlo, the diffusion Monte Carlo and the fixed-node diffusion Monte Carlo techniques. Our calculations confirm and extend our results of an earlier study (Astrakharchik et al 2003 Preprint cond-mat/0308585). We find that a quasi-1D Bose gas (i) is well described by a 1D model Hamiltonian with contact interactions and renormalized coupling constant; (ii) reaches the Tonks–Girardeau regime for a critical value of the 3D scattering length a 3D ; (iii) enters a unitary regime for | a 3D | → ∞ , where the properties of the gas are independent of a 3D and are similar to those of a 1D gas of hard-rods and (iv) becomes unstable against cluster formation for a critical value of the 1D gas parameter. The accuracy and implications of our results are discussed in detail.
We study the behaviour of quasi-one-dimensional (quasi-1D) Bose gases by Monte Carlo techniques, i.e. by the variational Monte Carlo, the diffusion Monte Carlo and the fixed-node diffusion Monte Carlo techniques. Our calculations confirm and extend our results of an earlier study (Astrakharchik et al 2003 Preprint cond-mat/0308585). We find that a quasi-1D Bose gas (i) is well described by a 1D model Hamiltonian with contact interactions and renormalized coupling constant; (ii) reaches the Tonks–Girardeau regime for a critical value of the 3D scattering length a3D; (iii) enters a unitary regime for |a3D| → ∞, where the properties of the gas are independent of a3D and are similar to those of a 1D gas of hard-rods and (iv) becomes unstable against cluster formation for a critical value of the 1D gas parameter. The accuracy and implications of our results are discussed in detail.
This thesis is composed of two parts. In part one we report results of two quantum Monte Carlo methods - variational Monte Carlo and diffusion Monte Carlo - on the potential energy curve of the helium dimer, the prototypical van der Waals system. In contrast to previous quantum Monte Carlo calculations on this system, we have employed trial wave functions of the Slater-Jastrow form and used the fixed node approximation for the fermion nodal surface. We find both methods to be in excellent agreement with the best theoretical results at short range. In addition, the diffusion Monte Carlo results give very good agreement across the whole potential energy curve, while the Slater-Jastrow wave function fails to bind the dimer at all. In part two we switch to investigations of many-body systems at finite temperature. We use the path integral representation of statistical mechanics to investigate the symmetry properties of the canonical ensemble partition function and find a representation in terms of irreducible representations of the symmetric group. We use this as a foundation to propose a novel technique for the stochastic sampling of the bosonic partition function for quantum gases. It is shown that in principle we are able to use two operators which enable us to construct a Markov chain through a graph of the irreducible representation of the symmetric group. As an illustration of this method, a test calculation of four particles in a harmonic trap is performed.
Helium systems at zero temperature are strongly correlated neutral systems which can only be described by means of quantum mechanics. The existence of the two isotopes 4He and 3He allows the comparison between the quantum effects due to different statistics, bosonic and fermionic. In this Thesis, an analysis of Helium droplets has been done. Throughout this work, both energetic and structural properties of systems with different number of particles N are obtained by means of the Quantum Monte Carlo techniques (Variational and Diffusion Monte Carlo - VMC and DMC-). Several studies on Helium droplets have been published in the last years, most of them using the mean field theory (as the Density Functional) and variational approaches (as VMC). In the case of 4He, also exact DMC results have already been reported, actually, a great number of works have described with high accuracy the ground state of this bosonic system. The appearance of magic numbers from experimental point of view has motivated the study of 4He droplets, and one chapter of this Thesis is focused on this bosonic system. We have carried out a one-by-one energetic study in the range from 20 to 30 particles using the DMC technique to discuss the existence of magic numbers. On the other hand, a brief study about vortices is also done; using out code, one can calculate the energy of a droplet with one vortex inside (EV) and, therefore, the energy of a vortex (EV -E0). About 3He droplets, the sign problem makes their study quite more difficult, for this reason, the number of works is considerably smaller than in the bosonic case. One aim of this thesis was to write a DMC code using both Fixed and Released Node approximations (FN and RN) able to perform high accurate calculations of energetic and structural properties of these finite fermionic systems.
The object of study of this thesis are dipolar systems in the quantum degenerate regime. In general, dealing with many-body systems and evaluating their properties requires to deal with the the Schrödinger equation. In the present study we employ different Monte Carlo methods that allow to find numerical solutions to it by employing a set of stochastic techniques. The simplest one that we introduce corresponds to the Variational Monte Carlo (VMC) method, that despite its simplicity, allows to obtain variational solutions to the many-body problem. A more accurate description is provided by Diffusion Monte Carlo (DMC), that provides exact solutions for the ground state of the system when dealing with bosons. We continue presenting two methods that rely on the Feynman's path integral formalism of quantum mechanics: Path Integral Monte Carlo (PIMC) and Path Integral Ground State (PIGS), that provide exact solutions for the bosonic problem at finite and zero temperature respectively. In order to work with fermionic systems, as we do in chapter 4 of this thesis, the DMC algorithm has to be modified with the Fixed-Node (FN) approximation, what alows to avoid the sign problem. Doing so, the results obtained with DMC correspond to variational upper bounds to the energy. In chapter 3 we study the superfluid properties of a system of dipolar bosons that are fully polarized and in which the atoms are restricted to move in the plane. We also consider that all the dipolar moments form a certain tilting angle with the axis perpendicular to the plane, what allows to introduce anisotropy in the system. The phase diagram at zero temperature of this system reveals the existence of three different phases: gas, stripe and solid. Here we focus on the characterization of the superfluid properties across that phase diagram. Our calculations allow to address the question of whether the stripe phase of this system could be a candidate for the supersolid, a system that simultaneously exhibit spatial long-range order and superfluidity. By the employment of DMC and PIGS, we report finite supefluid and condensate fractions, both in the gas and the stripe phases. Then, the study is completed by performing finite temperature calculations, where the use of PIMC allows to characterize the BKT transition and to report the critical temperature at which it occurs in the different phases. Finally, by direct comparison with the predictions of the Luttinger Liquid theory, we explicitly show that the stripe phase can not be described as an ensemble of 1D isolated systems. In chapter 4, we study the fermionic dipolar system in two dimensions, focusing in the case in which all dipoles are polarized along the direction, that in this case is chosen to be the one perpendicular to the plane containing their movement. We compute the equation of state of the system in a wide range of interaction parameters. In the low density regime, the comparison of our results for the dipolar model with those of a hard-disks one allows to determine the regime of universality. On the other hand, at higher densities ( and before crystallization), we discuss the issue of itinerant ferromagnetism, that is, the possibility of having a polarized phase as the ground state of the system. The repulsive Fermi polaron with dipolar interaction, that corresponds to the limit of ultralow concentration of impurities embebed in a fermionic bath is also studied. Here we determine the regime of universality for this problem and compute observables that allow to discuss the validity of the quasi-particle picture. In the last part of the thesis, the formation of ultra-dilute dipolar droplets is studied. Our results are in agreement with experimental measurements performed with dysprosium atoms. On the other hand, the evaluation of their differences with the prediction of the extended Gross-Pitaevskii equation makes it possible to determine the limits of the mean-field approach to this problem. El objeto de estudio de esta tesis son los sistemas dipolares en el régimen cuántico degenardo. Usualmente, tratar con sistemas de muchos cuerpos y para evaluar sus propiedades requiere ser capaz de resolver la ecuación de Schrödinger. En el presente estudio, empleamos diferentes métodos de Monte Carlo, que permiten encontrar soluciones numéricas de forma estocásticas. La primera y más simple de estas técnicas es el método Variational Monte Carlo (VMC), que da una solución variacional. Una mejora sobre lo anterior consiste en emplear el método Diffusion Monte Carlo (DMC) que permite obtener soluciones exactas para el estado fundamental del sistema (cuando se estudian sistemas bosónicos). Continuamos presentando dos métodos que se basan en el formalismo Feynman de la mecánica cuántica: Path Integral Monte Carlo (PIMC) y Path Integral Ground State (PIGS), que proporcionan soluciones exactas para el problema bosónico a temperatura finita y en el límite de temperatura cero respectivamente. Para trabajar con sistemas fermionicos, como es el caso del capítulo 4 de esta tesis, el algoritmo DMC tiene que ser modificado según la prescripción Fixed-Node para evitar el problema del signo. Al hacerlo, los resultados obtenidos con DMC se corresponden a soluciones variacionales a la energía. En el capítulo 3 estudiamos las propiedades superfluidas de un sistema de bosones dipolares completamente polarizados y en el que el movimiento de los dipolos está restringido al plano. También consideramos que los momentos dipolares forman un cierto ángulo con el eje perpendicular al plano, lo que permite introducir anisotropía en el sistema. El diagrama de fases a temperatura cero de este sistema revela la existencia de tres fases diferentes: gas, stripe y sólido. Aquí nos centramos en la caracterización de las propiedades superfluidas en ese diagrama de fases. Nuestros cálculos permiten abordar la cuestión de si la fase stripe de este sistema podría ser un candidato para el supersólido: un sistema en el que dos simetrías U (1) se rompen simultáneamente, permitiendo al sistema exhibir orden espacial de largo alcance y a la vez ser superfluido. Mediante el empleo de DMC y PIGS, evaluamos la fracción superfluída y el condensado, tanto en las fases de gas como en el stripe. Este estudio se completa con la extensión a temperatura finita, donde el uso de PIMC permite caracterizar la transición superfluida y obtener la temperatura crítica a la que ésta ocurre en las fases gas y stripe. Finalmente, por comparación directa con las predicciones Líquido de Luttinger, mostramos explícitamente que la fase de stripe no puede describirse como un conjunto de sistemas 1D aislados. En el capítulo 4, estudiamos el sistema dipolar fermiónico en dos dimensiones, enfocándonos en el caso en que todos los dipolos están polarizados a lo largo de la dirección que es perpendicular al plano que contiene su movimiento. Calculamos la ecuación de estado del sistema en un amplio rango de parámetros de interacción: a baja densidad, la comparación de nuestro modelo dipolar con uno de discos duros permite determinar el régimen de universalidad, mientras que a densidades más altas (antes de la cristalización), discutimos la posibilidad de una fase polarizada como el estado fundamental del sistema (ferromagnetismo itinerante). El polaron fermiónico dipolar, correspondiente al límite de impurezas ultradiluídas en un baño fermiónico también es estudiado, determinando el régimen de universalidad y los límites de validez de la aproximación de quasi-partícula. En la última parte de la tesis, la formación de gotas dipolares ultradiluídas es estudiada. Nuestros resultados están en acuerdo con medidas experimentales con átomos de disprosio. Por otro lado, la evaluación de las diferencias entre éstos y la predicción dada por la ecuación de Gross-Pitaevskii extendida, permite evaluar los límites de la aproximación