Finite size scaling with modified boundary conditions

TL;DR

This paper introduces a modified boundary condition scheme that accelerates convergence to the thermodynamic limit in finite size calculations, enabling more accurate quantum Monte Carlo simulations of the Hubbard model.

Contribution

It presents a novel boundary modification method that yields exact free electron energies at finite sizes and reduces the sign problem in quantum Monte Carlo simulations.

Findings

Phase separation occurs in low doping and moderate U regime.

Modified boundary conditions improve convergence to the thermodynamic limit.

Enables accurate energies for the Hubbard model with U>0.

Abstract

An efficient scheme is introduced for a fast and smooth convergence to the thermodynamic limit with finite size cluster calculations. This is obtained by modifying the energy levels of the non interacting Hamiltonian in a way consistent with the corresponding one particle density of states in the thermodynamic limit. After this modification exact free electron energies are obtained with finite size calculations and for particular fillings that satisfy the so called "closed shell condition". In this case the "sign problem" is particularly mild in the auxiliary field quantum Monte Carlo technique and therefore, with this technique, it is possible to obtain converged energies for the Hubbard model even for $U>0$. We provide a strong numerical evidence that phase separation occurs in the low doping region and moderate $U\lesssim 4t$ regime of this model.