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arXiv:2202.12749 · Physical Review A

Direct diagonalization method for a few particles trapped in harmonic potentials

Abel Rojo-Francàs, Felipe Isaule, Bruno Juliá-Díaz

Published Jun 24, 2022• 12 citations
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Abstract

We describe a procedure to systematically improve direct diagonalization results for few-particle systems trapped in one-dimensional harmonic potentials interacting by contact interactions. We start from the two-body problem to define a renormalization method for the interparticle interactions. The procedure is benchmarked with state-of-the-art numerical results for three and four symmetric fermions.

DOI
10.1103/physreva.105.063326

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We describe a procedure to systematically improve direct diagonalization results for few-particle systems trapped in one-dimensional harmonic potentials interacting by contact interactions. We start from the two-body problem to define a renormalization method for the interparticle interactions. The procedure is benchmarked with state-of-the-art numerical results for three and four symmetric fermions.
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to contact interactions between the particles. In two and three dimensions, the approach fails due to the pathology of the Dirac delta-potential, making it impossible to reach convergence by gradually increasing the size of the Hilbert space. However, for practical applications this problem may be cured in a rather simple manner, by renormalizing the STRENGTH of the contact potential, which must be diagonalized in a TRUNCATED Hilbert space. The procedure relies on the comparison of CI energies and wave functions with those obtained by the exact solution of the two-body Schrodinger equation for the regularized contact interaction. The rather simple scheme, while keeping the numerical procedures still elementary, nevertheless provides both cut-off-independent few-body physical observables and an estimate of the error of the CI calculation.
Abstract The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach fails due to the pathology of the Dirac δ -potential, making it impossible to reach convergence by gradually increasing the size of the Hilbert space. However, this problem may be cured in a rather simple manner by renormalizing the strength of the contact potential when diagonalizing in a truncated Hilbert space. One hereby relies on the comparison of the CI results to the two-body ground-state energy obtained by the exact solution of the Schrödinger equation for a regularized contact interaction. We discuss here a scheme that provides cutoff-independent few-body physical observables. The method is applied to a few-body system of ultracold atoms confined by a two-dimensional harmonic oscillator.
We employ ab initio methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap. The convergence of the total energy with the size of the one-particle basis set is analytically investigated for the two-body problem and the same form of the convergence formula is numerically confirmed to be valid for the many-body case. Benchmark calculations for two to six fermions with the full configuration interaction method equivalent to the exact diagonalization approach, and the coupled cluster (CC) method including single, double, triple, and quadruple excitations are presented. The convergence of the correlation energy with the level of excitations included in the CC model is analyzed. The range of the interaction strength for which single-reference CC methods work is examined. Next, the CC method restricted to single, double, and noniterative triple excitations, CCSD(T), is employed to study a two-component Fermi gas composed of 6–80 atoms in a one-dimensional harmonic trap. The density profiles of trapped atomic clouds are also reported. Finally, a comparison with experimental results for few-fermion systems is presented. Upcoming possible applications and extensions of the presented approach are discussed.
We provide a detailed study of the properties of a few interacting spin 1 / 2 fermions trapped in a one-dimensional harmonic oscillator potential. The interaction is assumed to be well represented by a contact delta potential. Numerical results obtained by means of direct diagonalization techniques are combined with analytical expressions for both the non-interacting and strongly interacting regime. The N = 2 case is used to benchmark our numerical techniques with the known exact solution of the problem. After a detailed description of the numerical methods, in a tutorial-like manner, we present the static properties of the system for N = 2 , 3 , 4 and 5 particles, e.g., low-energy spectrum, one-body density matrix, ground-state densities. Then, we consider dynamical properties of the system exploring first the excitation of the breathing mode, using the dynamical structure function and corresponding sum-rules, and then a sudden quench of the interaction strength.
We explore a new numerical method for studying one-dimensional quantum systems in a trapping potential. We focus on the setup of an impurity in a fermionic background, where a single distinguishable particle interacts through a contact potential with a number of identical fermions. We can accurately describe this system, for various particle numbers, different trapping potentials and arbitrary finite repulsion, by constructing a truncated basis containing states at both zero and infinite repulsion. The results are compared with matrix product states methods and with the analytical result for two particles in a harmonic well.
In this thesis, I go through the well-known solutions to the one and two-particle systems trapped in a quantum harmonic oscillator and then continue to the three, four and many-body quantum systems. This is done by developing new analytical models and numerical methods both for the few- and many-body systems. One-dimensional systems are very interesting in a sense that particles aligned on a line can only change seats by going through each other. This property can be exploited in the strongly interacting regime, where particles are forced to sit in a specific configuration, which can be easily manipulated. The knowledge of how and where the particles are can be exploited in future quantum applications. In short, the thesis is about establishing a solid knowledge about everything that one needs to know about the one-dimensional few- and many-component interacting quantum systems trapped in harmonic oscillator potentials.