In the first part I perform Hartree-Fock calculations to show that quantum dots (i.e., two-dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wigner crystal with increasing magnetic field strength. The phase diagram and ground state energies have been determined. I tried to improve the ground state of the Wigner crystal by introducing a Jastrow ansatz for the wave function and performing a variational Monte Carlo calculation. The existence of so called magic numbers was also investigated. Finally, I also calculated the heat capacity associated with the rotational degree of freedom of deformed many-body states and suggest an experimental method to detect Wigner crystals. The second part of the thesis investigates infinite nuclear matter on a cubic lattice. The exact thermal formalism describes nucleons with a Hamiltonian that accommodates on-site and next-neighbor parts of the central, spin-exchange and isospin-exchange interaction. Using auxiliary field Monte Carlo methods, I show that energy and basic saturation properties of nuclear matter can be reproduced. A first order phase transition from an uncorrelated Fermi gas to a clustered system is observed by computing mechanical and thermodynamical quantities such as compressibility, heat capacity, entropy and grand potential. The structure of the clusters is investigated with the help two-body correlations. I compare symmetry energy and first sound velocities with literature and find reasonable agreement. I also calculate the energy of pure neutron matter and search for a similar phase transition, but the survey is restricted by the infamous Monte Carlo sign problem. Also, a regularization scheme to extract potential parameters from scattering lengths and effective ranges is investigated.
In the first part I perform Hartree-Fock calculations to show that quantum dots (i.e., two-dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wigner crystal with increasing magnetic field strength. The phase diagram and ground state energies have been determined. I tried to improve the ground state of the Wigner crystal by introducing a Jastrow ansatz for the wave function and performing a variational Monte Carlo calculation. The existence of so called magic numbers was also investigated. Finally, I also calculated the heat capacity associated with the rotational degree of freedom of deformed many-body states and suggest an experimental method to detect Wigner crystals. The second part of the thesis investigates infinite nuclear matter on a cubic lattice. The exact thermal formalism describes nucleons with a Hamiltonian that accommodates on-site and next-neighbor parts of the central, spin-exchange and isospin-exchange interaction. Using auxiliary field Monte Carlo methods, I show that energy and basic saturation properties of nuclear matter can be reproduced. A first order phase transition from an uncorrelated Fermi gas to a clustered system is observed by computing mechanical and thermodynamical quantities such as compressibility, heat capacity, entropy and grand potential. The structure of the clusters is investigated with the help two-body correlations. I compare symmetry energy and first sound velocities with literature and find reasonable agreement. I also calculate the energy of pure neutron matter and search for a similar phase transition, but the survey is restricted by the infamous Monte Carlo sign problem. Also, a regularization scheme to extract potential parameters from scattering lengths and effective ranges is investigated.
The study of strongly correlated quantum many-body systems is an outstanding challenge. Highly accurate results are needed for the understanding of practical and fundamental problems in condensed-matter physics, high energy physics, material science, quantum chemistry and so on. Our familiar mean-field or perturbative methods tend to be ineffective. Numerical simulations provide a promising approach for studying such systems. The fundamental difficulty of numerical simulation is that the dimension of the Hilbert space needed to describe interacting systems increases exponentially with the system size. Quantum Monte Carlo (QMC) methods are one of the best approaches to tackle the problem of enormous Hilbert space. They have been highly successful for boson systems and unfrustrated spin models. For systems with fermions, the exchange symmetry in general causes the infamous sign problem, making the statistical noise in the computed results grow exponentially with the system size. This hinders our understanding of interesting physics such as high-temperature superconductivity, metal-insulator phase transition. In this thesis, we present a variety of new developments in the auxiliary-field quantum Monte Carlo (AFQMC) methods, including the incorporation of symmetry in both the trial wave function and the projector, developing the constraint release method, using the force-bias to drastically improve the efficiency in Metropolis framework, identifying and solving the infinite variance problem, and sampling Hartree-Fock-Bogoliubov wave function. With these developments, some of the most challenging many-electron problems are now under control. We obtain an exact numerical solution of two-dimensional strongly interacting Fermi atomic gas, determine the ground state properties of the 2D Fermi gas with Rashba spin-orbit coupling, provide benchmark results for the ground state of the two-dimensional Hubbard model, and establish that the Hubbard model has a stripe order in the underdoped region.
This thesis is focused on the application and development of numerical methods for studying quantum many- body spin systems. Part I sets the stage for research projects. In chapter 1, I go over major milestones in the field of frustrated magnetism, how it fits into a larger category of condensed matter physics, and recent developments that provide context for the research projects presented in part II. Chapters 2 3 provide the reader with necessary concepts in physics of phase transitions and numerical methods that are often employed when studying ground states of quantum many body systems. Part II focuses on the research projects carried out during my PhD research. In chapter 4 I present a machine-learning inspired method for solving quantum many body problems. This method addresses issues of representation of variational wave functions and their optimization. In chapter 5, I present a numerical study on the embedding of an exactly solvable point in a phase diagram of an extended Heisenberg model on a kagome lattice. Chapter 6 studies a quantum Heisenberg model on the stuffed honeycomb lattice. Phase transitions in quantum many body systems manifest themselves as a reorganization of low energy spectra of the system. They come in a variety of forms ranging from symmetry breaking transitions, where a local order parameter is formed and to topological phase transitions where the change of the ground state can be attributed to non-local changes in the entanglement patterns. In chapter 2, I review classic models studied in the context of frustrated magnetism and briefly go over the formulation of Landau symmetry breaking theory and common order parameters. The breakdown of Landau symmetry-breaking theory for topological phase transition is discussed using the example of Resonance Valence Bond (RVB) state, which serves as a qualitative exemplification of spin liquid phases. I discuss means of detecting phase transitions with a focus on methods that are applicable in a numerical setting. Chapter 3 presents elements of the numerical machinery that the rest of the thesis employs and builds upon. I discuss traditional trade-offs and provide rough metrics used for analysis of strengths and drawbacks of different approaches. Then I focus on Exact Diagonalization (ED) and Variational Monte Carlo (VMC) methods that are used in later chapters. In chapter 4, I describe the application of machine learning techniques to the variational approach to the quantum many body problem. I introduce Computational Graph States (CGS), a new class of variational wave functions based on the dataflow programming paradigm. The use of computational graphs makes composing new wave functions easy due to its modular structure. Automatic differentiation allows us to obtain efficient derivatives with respect to variational parameters automatically. We also develop a novel optimization scheme, Supervised Wave-function Optimization. It combines ideas of supervised learning and imaginary time evolution. Our method resolves a number of technical challenges and allows seamless optimization of complicated variational models. During the exploration process we constructed a new class of system size invariant model wave functions that can be trained on one system size and generalized to other system sizes with high accuracy. In chapter 5, we study the phase diagram of the kagome antiferromagnet in the J2, Jz plane, which corresponds to second nearest neighbor interactions and spin anisotropy. We report an exactly solvable point with macroscopic degeneracy at J2 = 0, Jz = −0.5 and show that many phases emanate from around this point. In addition, we find a previously unknown transition within the spin-liquid region suggesting a possibility of two distinct spin liquids. In chapter 6, we consider a Heisenberg model on the stuffed honeycomb lattice which interpolated between the triangular and honeycomb lattices. Using exact diagonalization we compute the phase diagram of this model. We find that for this model, the triangular lattice J1-J2 spin liquid region is extended to a larger domain that has lower symmetries than that of the triangular lattice. We perform a variational study of projected BCS wave functions which we directly compare to exact ground states on 36 site cluster as well as consider variational energies from larger system sizes. We argue that construction of symmetric states is essential to obtain good variational energies and give evidence that Dirac spin-liquid state is likely to characterize the spin liquid phase.
The two-dimensional Wigner crystals are studied with the variational quantum Monte Carlo method. The close relationship between the ground-state wave function and the collective excitations in the system is illustrated, and used to guide the construction of the ground-state wave function of the strongly correlated solid. Exchange, correlation, and magnetic-field effects all give rise to distinct physical phenomena. In the absence of any external magnetic field, interesting spin orderings are observed in the ground state of the electron crystal in various two-dimensional lattices. In particular, two-dimensional bipartite lattices are shown not to lead necessarily to an antiferromagnetic ground state. In the quantum Hall effect regime, a strong magnetic field introduces energy and length scales. The magnetic field quenches the kinetic energy and poses constraints on how the electrons may correlate with each other. Care is taken to ensure the appropriate translational properties of the wave function when the system is in a uniform magnetic field. We have examined the exchange, intra-Landau-level correlation as well as Landau-level-mixing effects with various variational wave functions. We also determine their dependences on the experimental parameters such as the carrier effective mass at a modulation-doped semiconductor heterojunction. Our results, when combined with some recent calculations for the energy of the fractional quantum Hall liquid including Landau-level-mixing, show quantitatively that in going from n doping to p doping in GaAs/Alx${\mathrm{Ga}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$As heterojunction systems, the crossover filling factor from the fractional quantum Hall liquid to the Wigner crystal changes from filling factor \ensuremath{\nu}\ensuremath{\sim}1/5 to \ensuremath{\nu}\ensuremath{\sim}1/3. This lends strong support to the claim that the observed reentrant insulating phases around \ensuremath{\nu}=1/5 for n-doped and around \ensuremath{\nu}=1/3 for p-doped high-mobility samples are primarily caused by electron-electron interaction effects. We discuss the possible implications of our theoretical results for some recent experiments carried out in the quantum Hall regime in search of the electron solid.
In the first part of the thesis we consider the constraints of causality and unitarity for particles interacting via strictly finite-range interactions. We generalize Wigner's causality bound to the case of non-vanishing partial-wave mixing. Specifically we analyze the system of the low-energy interactions between protons and neutrons. We also analyze low-energy scattering for systems with arbitrary short-range interactions plus an attractive 1/rα tail for α≥2. In particular, we focus on the case of α=6 and we derive the constraints of causality and unitarity also for these systems and find that the van der Waals length scale dominates over parameters characterizing the short-distance physics of the interaction. This separation of scales suggests a separate universality class for physics characterizing interactions with an attractive 1/r6 tail. We argue that a similar universality class exists for any attractive potential 1/rα for α≥2. In the second part of the thesis we present lattice Monte Carlo calculations of fermion-dimer scattering in the limit of zero-range interactions using the adiabatic projection method. The adiabatic projection method uses a set of initial cluster states and Euclidean time projection to give a systematically improvable description of the low-lying scattering cluster states in a finite volume. We use Lüscher's finite-volume relations to determine the s-wave, p-wave, and d-wave phase shifts. For comparison, we also compute exact lattice results using Lanczos iteration and continuum results using the Skorniakov-Ter-Martirosian equation. For our Monte Carlo calculations we use a new lattice algorithm called impurity lattice Monte Carlo. This algorithm can be viewed as a hybrid technique which incorporates elements of both worldline and auxiliary-field Monte Carlo simulations.
This thesis is devoted to the numerical investigation of quantum spin models which describe the low-energy physics of frustrated magnets. At extremely low temperatures, these systems can host the so-called spin liquid phase, an unconventional state of matter characterized by a high degree of quantum entanglement and the absence of magnetic order. The experimental identification of the spin liquid phase in actual materials relies on the detection of its distinctive excitations (named spinons), which possess fractional quantum numbers and can be probed by inelastic neutron scattering experiments. From the theoretical point of view, variational methods have been largely employed to tackle ground state properties of frustrated spin models. In particular, variational Monte Carlo techniques based on Gutzwiller-projected fermionic wave functions have been shown to provide accurate results for several frustrated systems. In this thesis, we pursue an extension of this variational scheme to target dynamical spectra, which are directly measured by inelastic neutron scattering experiments. Specifically, we compute the dynamical structure factor by constructing approximate excited states, which are obtained by applying two-spinon operators to the ground state wave function. Our results prove that this variational method can accurately describe the spectral features of different spin systems. Focusing on prototypical frustrated models on the square and triangular lattices, we observe how the dynamical structure factor reflects the phase transition between a magnetically ordered phase with spin wave excitations, to a spin liquid state with fractional degrees of freedom. In addition to spectral properties, we also explore new directions to improve the accuracy of Gutzwiller-projected states by the application of a neural network correlator, in the form of a restricted Boltzmann machine. While this hybrid variational scheme provides a considerable improvement of the variational energy in the case of unfrustrated spin models, less satisfactory results are obtained for frustrated systems, which call for further refinements of the neural network variational Ansätze.
This dissertation investigates properties of two-dimensional many-body systems. Studies are performed using the Spin-Density Functional Theory with the Local Spin-Density Approximation, and numerical exact diagonalization. The properties studied include symmetry-breaking states in few-electron quantum dots, gaps in confined few-body systems, magnetic properties of cold fermionic atoms in optical lattices, and vortex formation in few-body systems. The dissertation also studies the properties of the SDFT-LSDA method for many-body calculations itself. The dissertation comprises five original papers, which are presented following an introduction to the fields of research, and the methods used, and the systems studied. Paper I investigates symmetry-breaking states in quantum dots, and the reliability of SDFT-LSDA for such systems. It is found that SDFT-LSDA may introduce artificial energy splittings between the members of a degenerate spin multiplet in the ground state. Paper II investigates the reliability of SDFT-LSDA when used to calculate gaps, and addition and removal energies in few-body systems. It is found that, contrary to studies of atoms and bilk solids, Kohn-Sham eigenvalues can be used to calculate addition and removal energies in parabolically confined systems. Also, in Paper II, van der Waals blockade is predicted to occur in systems of cold atoms, in analogy to Coulomb blockade in electronic systems. In Papers III and IV, mean-field theory is used to study the magnetic properties of cold fermionic atoms in an optical lattice. The results are compared with a similar study for quantum-dot lattices. It is found that there is a rich magnetic phase diagram, with non-magnetic, ferromagnetic, and anti-ferromagnetic states. The phase diagram of the optical lattice is found to be very similar to the phase diagram of the quantum-dot lattice. Paper V uses exact diagonalization to study vortex formation in rotating few-body quantum systems. Systems consisting of Coulomb-interacting fermions (electrons), Coulomb-interacting bosons, and bosons with a short-range interaction are studied. It is found that vortex formation in these systems has universal properties.