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arXiv:1302.6027 · Chinese Physics B

Improvement of variational approach in an interacting two-fermion system

Yan-Xia Liu, Jun Ye, Yuan-Yuan Li, Yunbo Zhang

Published Aug 1, 2015• 3 citations
arXivHTMLPDF

Abstract

A more reasonable trial ground state wave function is constructed for the relative motion of an interacting two-fermion system in a one-dimensional (1D) harmonic potential. At the boundaries both the wave function and its first derivative are continuous and the quasi-momentum is determined by a more practical constraint condition which associates two variational parameters. The upper bound of the ground state energy is obtained by applying the variational principle to the expectation value of the Hamiltonian of relative motion on the trial wave function. The resulted energy and wave function show better agreement with the analytical solution than the original proposal.

DOI
10.1088/1674-1056/24/8/086701

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A more reasonable trial ground state wave function is constructed for the relative motion of an interacting two-fermion system in a one-dimensional (1D) harmonic potential. At the boundaries both the wave function and its first derivative are continuous and the quasi-momentum is determined by a more practical constraint condition which associates two variational parameters. The upper bound of the ground state energy is obtained by applying the variational principle to the expectation value of the Hamiltonian of relative motion on the trial wave function. The resulted energy and wave function show better agreement with the analytical solution than the original proposal.
This thesis is concerned with the quantum mechanical system of a single particle interacting with an ideal gas of identical fermions by point interaction. In the physics literature this system is often referred to as Fermi polaron. We investigate the two-dimensional Fermi polaron. Unlike the one-dimensional case, point interactions in two or three dimensions cannot be implemented as perturbation of the quadratic form of the Laplacian. Either they are obtained as self-adjoint extensions of the Laplacian restricted to functions that vanish when the coordinates of two particles coincide, or they are constructed by a suitable limiting process. Choosing the second approach, a many-body operator with two-particle point interaction has firstly been rigorously defined by Dell'Antonio, Figari and Teta. We consider the Fermi polaron confined to a box with periodic boundary conditions and we identify a broad class of regularization schemes that approximate the Hamiltonian of the Fermi polaron as limit operator in the strong resolvent sense. The Hamiltonian is not given by a closed form, which could be conveniently used in standard variational principles. We establish a novel variational principle that characterizes all bound states, i.e. all energy eigenstates below the bottom of the spectrum of the kinetic energy. This variational principle turns out to be very useful for the following purposes. The ground state of the Fermi polaron is expected to be well approximated by the polaron and the molecule ansatz in the regime of weak and strong coupling between the impurity and the Fermi gas, respectively. In the physics literature, these two classes of trial states are used for variational computations with the (ultraviolet) regularized Hamiltonian. Although the implicit expressions for the minimal energy of both classes allow for the removal of the ultraviolet cutoff, it remains unclear whether the results are upper bounds to the ground state energy of the Fermi polaron. We show that the minimization of energy over polaron and molecule trial states can be reformulated in a natural way with the help of our variational principle. By doing so, the classes of trial states simplify considerably, and since there is no reference to regularized quantities, we can prove that the expressions for the polaron and the molecule energy in the physics literature are indeed upper bounds to the ground state energy of the Fermi polaron. As a further application of the variational principle, we prove analytically that to first order in a particle-hole expansion the molecule ansatz yields a better approximation to the ground state energy than the polaron ansatz if the coupling between the impurity and the Fermi gas is strong enough. So far, this had only been done numerically. The concluding chapter is devoted to the derivation of a lower bound to the ground state energy of the Fermi polaron in two-dimensional space. We show that the ground state energy can be bounded from below by a quantity that does not depend on the number of fermions in the Fermi gas. This result is correct under the assumption that the ratio of the mass of the impurity and the mass of a fermion exceeds 1.225. We also present a method which might yield a similar result for lower mass ratios. This method gives an estimate for the quadratic form of the regularized Hamiltonian in position space representation. In this connection, we present an inequality that bounds a singular potential of a two-dimensional Fermi gas depending only on the minimal distance between two fermions by the kinetic energy of the Fermi gas uniformly in the number of fermions. This inequality also applies to a potential with singularity 1/r^2, for which the Hardy inequality does not hold in two dimensions. Therefore, the full antisymmetry of the wave function has to be taken into account.
Purpose of the study:To estimate the ground state energy of the one-dimensional harmonic oscillator using the variational principle and Python-based numerical methods. Methodology:Python 3.11 was used with NumPy, SciPy, and Matplotlib libraries. The variational method was applied using multiple trial wavefunctions. Integrals were computed via Simpson’s rule, and optimization was done through parameter scanning. Main Findings:The Gaussian trial wavefunction produced a ground state energy of 0.5003 ℏω, showing 0.06% error. Other trial functions were less accurate. The results confirm that the choice of trial function critically affects the energy estimate, and Python effectively supports variational computations in quantum systems. Novelty/Originality of this study:This study integrates computational tools with the variational principle, presenting an accessible approach to energy estimation in quantum mechanics. It demonstrates how Python can facilitate variational analysis, making the method replicable and educationally useful for students and researchers.
We propose a message-passing algorithm to compute the Hamiltonian expectation with respect to an appropriate class of trial wave functions for an interacting system of fermions. To this end, we connect the quantum expectations to average quantities in a classical system with both local and global interactions, which are related to the variational parameters and use the Bethe approximation to estimate the average energy within the replica-symmetric approximation. The global interactions, which are needed to obtain a good estimation of the average fermion sign, make the average energy a nonlocal function of the variational parameters. We use some heuristic minimization algorithms to find approximate ground states of the Hubbard model on random regular graphs and observe significant qualitative improvements with respect to the mean-field approxi- mation.
Abstract The method of nonlocal trial variation function for quantum one-dimensional systems is developed on an example of a spin-1/2 XXZ chain with an alternating magnetic field. A four-site trial wave function for a fermionic representation of the model is constructed. The results obtained using the model with the extended trial wave function show a considerable improvement of accuracy of the ground state energy calculation in the field of critical behavior in comparison with the solutions obtained earlier. The methods for calculating the experimentally observed spin correlation function are considered.