The exact solution of quantum mechanical many-body problems is only possible for few particles. Therefore, numerical methods were developed in the fields of quantum physics and quantum chemistry for larger particle numbers. Configuration Interaction (CI) methods or the No-Core Shell Model (NCSM) allow ab initio calculations for light and intermediate-mass nuclei, without resorting to phenomenology. An extension of the NCSM is the Importance-Truncated No-Core Shell Model, which uses an a priori selection of the most important basis states. The importance truncation was first developed and applied in quantum chemistry in the 1970s and latter successfully applied to models of light and intermediate mass nuclei. Other numerical methods for calculations for ultra-cold fermionic many-body systems are the Fixed-Node Diffusion Monte Carlo method (FN-DMC) and the stochastic variational approach with Correlated Gaussian basis functions (CG). There are also such method as the Coupled-Cluster method, Green’s Function Monte Carlo (GFMC) method, et cetera, used for calculation of many-body systems. In this thesis, we adopt the IT-NCSM for the calculation of ultra-cold Fermi gases at unitarity. Ultracold gases are dilute, strongly correlated systems, in which the average interparticle distance is much larger than the range of the interaction. Therefore, the detailed radial dependence of the potential is not resolved, and the potential can be replaced by an effective contact interaction. At low energy, s-wave scattering dominates and the interaction can be described by the s-wave scattering length. If the scattering length is small and negative, Cooper-pairs are formed in the Bardeen-Cooper-Schrieffer (BCS) regime. If the scattering length is small and positive, these Cooper-pairs become strongly bound molecules in a Bose-Einstein-Condensate (BEC). In between (for large scattering lengths) is the unitary limit with universal properties. Calculations of the energy spectra (ground-state and first excited-state) have so far only been performed for up to five particles using CI or NCSM methods or for up to six particles using the CG method. Calculations with larger particle numbers have only been performed with Monte Carlo methods and only for the ground state of up to 30 particles. We extend ab initio calculations of the energy spectra of ultra-cold Fermi gases at unitarity for up to 20 particle using the IT-NCSM. For our calculations we use different interactions: an effective interaction introduced by Alhassid, Bertsch and Fang and an interaction constructed using an effective field theory (EFT) approach. Furthermore, we use a Gauss-shaped potential as it is also used for the calculations of ultra-cold Fermi gases at unitarity using CG or FN-DMC methods. Although more effort must be invested to make the Gauss-shaped potential suitable for IT-NCSM calculations of ultra-cold Fermi gases, calculations with the other two interactions yield ground-state energies which agree excellently with the results obtained using the FN-DMC method. The IT-NCSM extends the range of the NCSM and permits the calculation of energy spectra (ground-state and excited-state energies) of fermionic systems with large particle numbers for which previously only the ground states could be calculated using Monte Carlo methods.
The exact solution of quantum mechanical many-body problems is only possible for few particles. Therefore, numerical methods were developed in the fields of quantum physics and quantum chemistry for larger particle numbers. Configuration Interaction (CI) methods or the No-Core Shell Model (NCSM) allow ab initio calculations for light and intermediate-mass nuclei, without resorting to phenomenology. An extension of the NCSM is the Importance-Truncated No-Core Shell Model, which uses an a priori selection of the most important basis states. The importance truncation was first developed and applied in quantum chemistry in the 1970s and latter successfully applied to models of light and intermediate mass nuclei. Other numerical methods for calculations for ultra-cold fermionic many-body systems are the Fixed-Node Diffusion Monte Carlo method (FN-DMC) and the stochastic variational approach with Correlated Gaussian basis functions (CG). There are also such method as the Coupled-Cluster method, Green’s Function Monte Carlo (GFMC) method, et cetera, used for calculation of many-body systems. In this thesis, we adopt the IT-NCSM for the calculation of ultra-cold Fermi gases at unitarity. Ultracold gases are dilute, strongly correlated systems, in which the average interparticle distance is much larger than the range of the interaction. Therefore, the detailed radial dependence of the potential is not resolved, and the potential can be replaced by an effective contact interaction. At low energy, s-wave scattering dominates and the interaction can be described by the s-wave scattering length. If the scattering length is small and negative, Cooper-pairs are formed in the Bardeen-Cooper-Schrieffer (BCS) regime. If the scattering length is small and positive, these Cooper-pairs become strongly bound molecules in a Bose-Einstein-Condensate (BEC). In between (for large scattering lengths) is the unitary limit with universal properties. Calculations of the energy spectra (ground-state and first excited-state) have so far only been performed for up to five particles using CI or NCSM methods or for up to six particles using the CG method. Calculations with larger particle numbers have only been performed with Monte Carlo methods and only for the ground state of up to 30 particles. We extend ab initio calculations of the energy spectra of ultra-cold Fermi gases at unitarity for up to 20 particle using the IT-NCSM. For our calculations we use different interactions: an effective interaction introduced by Alhassid, Bertsch and Fang and an interaction constructed using an effective field theory (EFT) approach. Furthermore, we use a Gauss-shaped potential as it is also used for the calculations of ultra-cold Fermi gases at unitarity using CG or FN-DMC methods. Although more effort must be invested to make the Gauss-shaped potential suitable for IT-NCSM calculations of ultra-cold Fermi gases, calculations with the other two interactions yield ground-state energies which agree excellently with the results obtained using the FN-DMC method. The IT-NCSM extends the range of the NCSM and permits the calculation of energy spectra (ground-state and excited-state energies) of fermionic systems with large particle numbers for which previously only the ground states could be calculated using Monte Carlo methods.
Quantum degenerate Fermi gases can be created in the laboratories using alkali atoms. These gases can be in different regimes of density and interaction strength and provide an ideal test bed for the basic properties of the quantum and statistical mechanics. Also some astrophysical objects such as neutron stars can be idealized as interacting fermion systems. In this thesis work, the ground state properties of dilute Fermi gases with attractive short range two-body interactions are reported. Main results of this work are produced by application of quantum Monte Carlo methods. We introduce variational nodal structure to the trial wave function in order to deal with the fermion sign problem. We consider the possibility of Cooper pairing between fermions of different species. The strength of the interaction is varied to study different pairing regimes which are characterized by the product of the s-wave scattering length a and the Fermi wave vector kF. We also review some of the conventional variational methods such as the Lowest Order Constrained Variational which is suitable for Fermi fluids without pairing correlation. The ground state energy, pairing gap Δ, quasi-particle spectrum, two-body distribution function, and momentum distribution of the superfluid were studied with greater accuracy using ab initio quantum Monte Carlo techniques. In the case of the two component Fermi fluid, we find that in the weak coupling regime, 1/akF < -1, the system is a Bardeen-Cooper-Schrieffer type superfluid and the energy gap Δ is much smaller than the Fermi gas energy EFG. For 1/akF ≥ 0:5 we find that weakly interacting composite bosons or molecules are formed in the superfluid gas with Δ and gas energy per particle approaching half of the molecular energy jEmolj=2. In this region we seem to have Bose-Einstein condensation of molecules. The behavior of the energy, chemical potential and energy gap in the transition region, -0:5 < 1/akF < 0:5, is discussed. The study is extended to the three component Fermi fluid in relation to the spin polarized alkali gases and color superconductivity of the quark matter. Unlike the two component fluids, zero potential range limit cannot be reached without causing collapse of the system. We also study the scaling behavior of the three-body system. We calculate the threshold of the three-body bound state as a function of the potential range and strength. For the many-body systems, we find that ground state can be achieved by broken symmetry pairing. However, the restored symmetry pairing scenario in the strongly interacting regime is not conclusive. We also discuss the pairing gap as well as the structural properties such as two-body distribution functions.
We propose an importance truncation scheme for no-core shell model or configuration interaction approaches, which enables converged calculations for nuclei well beyond the p shell. It is based on an a priori measure for the importance of individual basis states constructed by means of many-body perturbation theory. Only the physically relevant states of the no-core model space are considered, which leads to a dramatic reduction of the basis dimension. We analyze the validity and efficiency of this truncation scheme using different realistic nucleon-nucleon interactions and compare to conventional no-core shell model calculations for 4He and 16O. Then, we present first converged calculations for the ground state of 40Ca within no-core model spaces including up to 16 PlanckOmega excitations using realistic low-momentum interactions. The scheme is universal and can be easily applied to other quantum many-body problems.
The control afforded by Feshbach resonance phenomena has enabled the exploration of strongly interacting degenerate regimes in dilute ultracold atomic alkali-gases. In these dilute systems, interactions are characterized by a single parameter, the s-wave scattering length. In this dissertation, we review the physics of quantum degenerate atomic gases from a theoretical perspective and present the applications of non-perturbative numerical methods ranging from exact diagonalization to quantum Monte Carlo techniques. Emphasis is given to the effect of interactions. A major goal of this work is to compare theoretical predictions with available experimental results. We begin by introducing the effective interactions in the many-body alkali-gas system. As simplifications of the real interaction between two alkali atoms, the resonance properties of various short range models, the zero-range model and the two-channel model are investigated. The fundamental result is that under appropriate conditions, the true interaction potential V(r) of two atoms may be replaced by a regularized delta-function. In collaboration with experimentalists in our department, we developed a unique method to construct localized single-particle wave functions using imaginary time projection and thereby determine lattice Hamiltonian parameters. Our method enables an efficient coarse-grained mapping from a continuum system to a lattice model. We apply the method to a specific disordered potential generated by an optical lattice experiment and calculate for each instance of disorder the equivalent lattice model parameters. Detailed statistical analysis is performed on the resulting probability distributions of the Hubbard parameters. In the final part, we study the pairing and ferromagnetic instabilities in systems of spin-1/2 fermions. To interpret a recent experimental study of the possibility of itinerant ferromagnetism in cold atom systems, we investigate the energy spectrum of a system of four spin-1/2 fermions with short range attractive interactions both exactly and within the scattering length approximation. The formation of molecular bound states and the ferromagnetic transition of the excited scattering state are examined systematically as a function of the two-body scattering length. We show that an adiabatic ferromagnetic transition occurs, but at a critical transition point k_{F}a much higher than predictions from the scattering length approximations. The exact critical interaction strength calculated in the four-particle system is consistent with that reported by experiment. Finally, by constructing a many-body wavefunction satisfying the Bethe-Peierls boundary conditions, we attempted the first variational Monte Carlo calculations of the zero-range model of unitary Fermion gases, eliminating the need for short-range approximations employed by existing QMC calculations.
We merge two successful ab initio nuclear-structure methods, the no-core shell model (NCSM) and the multireference in-medium similarity renormalization group (IM-SRG) to define a new many-body approach for the comprehensive description of ground and excited states of closed and open-shell nuclei. Building on the key advantages of the two methods-the decoupling of excitations at the many-body level in the IM-SRG and the access to arbitrary nuclei, eigenstates, and observables in the NCSM-their combination enables fully converged no-core calculations for an unprecedented range of nuclei and observables at moderate computational cost. We present applications in the carbon and oxygen isotopic chains, where conventional NCSM calculations are still feasible and provide an important benchmark. The efficiency and rapid convergence of the new approach make it ideally suited for ab initio studies of the complete spectroscopy of nuclei up into the medium-mass regime.
Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei. In their best current level of implementation, their accuracy is of the order of a few percent error on the ground-state correlation energy. Recently implemented variants of these methods are operating a breakthrough in the description of medium-mass open-shell nuclei at a polynomial computational cost while putting state-of-the-art models of internucleon interactions to the test.Purpose: As progress in the design of internucleon interactions is made, and as questions one wishes to answer are refined in connection with increasingly available experimental data, further efforts must be made to tailor many-body methods that can reach an even higher precision for an even larger number of observable quantum states or nuclei. The objective of the present work is to contribute to such a quest by designing and testing a new many-body scheme.Methods: We formulate a truncated configuration-interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two- and four-quasiparticle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1) symmetry is optimized in the presence of the projected two- and four-quasiparticle excitations. This constitutes an extension of the so-called restricted variation after projection method in use within the frame of multireference energy density functional calculations. The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem.Results: By construction, the method reproduces exact results for N=2 and N=4. For N=(8,16,20), the error in the ground-state correlation energy is less than (0.006%, 0.1%, 0.15%) across the entire range of internucleon coupling defining the pairing Hamiltonian and driving the normal-to-superfluid quantum phase transition. The presently proposed method offers the advantage of automatic access to the low-lying spectroscopy, which it does with high accuracy.Conclusions: The numerical cost of the newly designed variational method is polynomial (N6) in system size. This method achieves unprecedented accuracy for the ground-state correlation energy, effective pairing gap, and one-body entropy as well as for the excitation energy of low-lying states of the attractive pairing Hamiltonian. This constitutes a sufficiently strong motivation to envision its application to realistic nuclear Hamiltonians in view of providing a complementary, accurate, and versatile ab initio description of mid-mass open-shell nuclei in the future.
We argue that the energy of a strongly interacting gas in the unitary limit is parametrized by a universal constant β. For fermions, this parameter is known, but not for bosons. Finding β for bosons is the goal of this thesis. We present the basics of scattering theory, including the s-wave scattering length, which is the characteristic length scale for the interactions at low energies and which goes to infinity at unitarity. Shape and Feshbach resonances are explained. The conventional theory for Bose gases, Bogoliubov theory, is presented, which takes into account quantum fluctuations. It is used to derive identities for the groundstate energy, the condensate fraction and the contact. These are given as expansions in the scattering length, which therefore only hold true for weak interactions. To improve on this, we present an effective action from an atom-molecule theory, which also allows bound states. By a mean-field approach we derive universal identities for the associated energy scales, and in the unitary limit an analytical expression is found for the chemical potential, from which the value β = −0.54 is found. However, this mean-field result is qualitatively not reliable, since quantum depletion is neglected. A new approach is introduced, starting with a Jastrow Ansatz, from which the energy is expressed in the Jastrow function f and radial distribution function g. A cluster expansion is made for g, where a diagrammatic analogy is found. The Hyper-Netted Chain approximation is introduced to calculate g systematically by summing infinitely many diagrams. In HNC/0, we minimize the energy by a variational method, which is based on a well-constructed Ansatz for g. Numerical results using the HNC/0 approximation are given not only for the ground-state energy, but also for the condensate density and the contact. For large scattering lengths the calculations became increasingly less accurate, but the results from Bogoliubov theory are correctly included for small a. An extrapolation for the ground-state energy is made to find β ' −0.20, which is expected to be an upper bound. Moreover, quantum depletion is found to be higher when calculated in HNC/0 for large scattering lengths. Also, it is found that the contact at this value for unitarity remains finite and acquires the value of C ' 10.3n4/3, which is remarkably close to the value for fermions, C ' 11n4/3. Cover image courtesy of [18].