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arXiv:1304.1645 · Physical Review A

Configuration-interaction Monte Carlo method and its application to the trapped unitary Fermi gas

Abhishek Mukherjee, Y. Alhassid

Published Nov 18, 2013• 16 citations
arXivHTMLPDF

Abstract

We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave function in Fock space. The method provides an upper bound on the ground-state energy whose tightness depends on the choice of the guiding wave function. We argue that the antisymmetric geminal product class of wave functions is a good choice for guiding wave functions. We demonstrate our method for the trapped two-species fermionic cold atom system in the unitary regime of infinite scattering length using the particle-number projected Hartree-Fock-Bogoliubov wave function as the guiding wave function. We estimate the ground-state energy and energy-staggering pairing gap as a function of the number of particles. We compare our results with exact numerical diagonalization results and with previous fixed-node coordinate-space Monte Carlo calculations.

DOI
10.1103/physreva.88.053622

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We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave function in Fock space. The method provides an upper bound on the ground-state energy whose tightness depends on the choice of the guiding wave function. We argue that the antisymmetric geminal product class of wave functions is a good choice for guiding wave functions. We demonstrate our method for the trapped two-species fermionic cold atom system in the unitary regime of infinite scattering length using the particle-number projected Hartree-Fock-Bogoliubov wave function as the guiding wave function. We estimate the ground-state energy and energy-staggering pairing gap as a function of the number of particles. We compare our results with exact numerical diagonalization results and with previous fixed-node coordinate-space Monte Carlo calculations.
The shell model Monte Carlo method is a powerful technique to calculate thermal and ground-state properties of strongly correlated finite-size systems. However, its application to odd-particle-number systems has been hampered by the sign problem that originates from the projection on an odd number of particles. We circumvent this sign problem for the ground-state energy by extracting the ground-state energy of the odd-particle-number system from the asymptotic behavior of the imaginary-time single-particle Green's function of the even-particle-number system. We apply this method to calculate pairing gaps of nuclei in the iron region. Our results are in good agreement with experimental pairing gaps.
We solve the zero-temperature unitary Fermi gas problem by incorporating a BCS importance function into the auxiliary-field quantum Monte Carlo method. We demonstrate that this method does not suffer from a sign problem and that it increases the efficiency of standard techniques by many orders of magnitude for strongly paired fermions. We calculate the ground-state energies exactly for unpolarized systems with up to 66 particles on lattices of up to 273{27}^{3}273 sites, obtaining an accurate result for the universal parameter $\ensuremath{\xi}$. We also obtain results for interactions with different effective ranges and find that the energy is consistent with a universal linear dependence on the product of the Fermi momentum and the effective range. This method will have many applications in superfluid cold atom systems and in both electronic and nuclear structures where pairing is important.
We discuss the importance of the fermion nodes for the quantum Monte Carlo (QMC) methods and find two cases of the exact nodes. We describe the structure of the generalized pairing wave functions in Pfaffian antisymmetric form and demonstrate their equivalency with certain class of configuration interaction wave functions. We present the QMC calculations of a model fermion system at unitary limit. We find the system to have the energy of E=0.425Efree and the condensate fraction of α=0.48. Further we also perform the QMC calculations of the potential energy surface and the electric dipole moment along that surface of the LiSr molecule. We estimate the vibrationally averaged dipole moment to be 〈D〉ν=0=−0.4(2).
We present an ab initio calculation of small numbers of trapped, strongly interacting fermions using the Green's function Monte Carlo method. The ground-state energy, density profile, and pairing gap are calculated for particle numbers N=2−−22N=2--22N=2−−22 using the parameter-free ``unitary'' interaction. Trial wave functions are taken in the form of correlated pairs in a harmonic oscillator basis. We find that the lowest energies are obtained with a minimum explicit pair correlation beyond that needed to exploit the degeneracy of oscillator states. We find that the energies can be well fitted by the expression ${a}_{\mathit{TF}}{E}_{\mathit{TF}}+\ensuremath{\Delta}\phantom{\rule{0.2em}{0ex}}\mathrm{mod}(N,2)$ where ETF{E}_{\mathit{TF}}ETF​ is the Thomas-Fermi energy of a noninteracting gas in the trap and $\ensuremath{\Delta}$ is the pairing gap. There is no evidence of a shell correction energy in the systematics, but the density distributions show pronounced shell effects. We find the value $\ensuremath{\Delta}=0.7\ifmmode\pm\else\textpm\fi{}0.2\ensuremath{\omega}$ for the pairing gap. This is smaller than the value found for the uniform gas at a density corresponding to the central density of the trapped gas.
Superfluidity in the cold atomic two-species Fermi gas system in the unitary limit of infinite scattering length remains incompletely understood. In particular, a pseudogap phase has been proposed to exist above the superfluid critical temperature. Here we apply the auxiliary-field quantum Monte Carlo method to perform ab initio calculations of the temperature dependence of three quantities---the energy-staggering pairing gap, the condensate fraction, and the heat capacity---in a trapped finite-size cold atom system in the unitary limit of infinite scattering length. As the calculations of the energy-staggering pairing gap require the use of the canonical ensemble, we employ an efficient algorithm for the stabilization of particle-number projection that is essential for reaching convergence in the size of the model space. We observe clear signatures of the superfluid phase transition in all three quantities, including a signature of the recently measured $\ensuremath{\lambda}$ peak in the heat capacity. We also find that the energy-staggering gap does not lead the condensate fraction as the temperature decreases.
We present calculations for spin $ 1/2 $ fermions at unitarity limit, where the effective range of the interaction is zero and the scattering length is infinite. We compute the ground-state energy for a system of 6, 10,14,18 and 20 particles, with equal numbers of up and down spins in a periodic cube in the full ground-state constrained-path Monte Carlo (CPMC) method using the extended, attractive Hubbard model. Our results in a careful extrapolation to the thermodynamic limit may suggest that the ratio of the ground-state energy to that of a free Fermi gas is $ ξ= 0.43(4) $, which can compare with recent experimental results and consistent with the fixed node Green's function Monte Carlo and novel lattice approaches results. We also obtain results for interactions with different effective ranges and find that the energy is consistent with a universal linear dependence on the product of the Fermi momentum and the effective range.