Eliminating the wave function singularity for ultracold atoms by similarity transformation

Abstract

A hyperbolic singularity in the wave-function of $s$-wave interacting atoms is the root problem for any accurate numerical simulation. Here we apply the transcorrelated method, whereby the wave-function singularity is explicitly described by a two-body Jastrow factor, and then folded into the Hamiltonian via a similarity transformation. The resulting non-singular eigenfunctions are approximated by stochastic Fock-space diagonalisation with energy errors scaling with $1/M$ in the number $M$ of single-particle basis functions. The performance of the transcorrelated method is demonstrated on the example of strongly correlated fermions with unitary interactions. The current method provides the most accurate ground state energies so far for three and four fermions in a rectangular box with periodic boundary conditions.