Symmetry in Auxiliary-Field Quantum Monte Carlo Calculations

TL;DR

This paper demonstrates how exploiting symmetry in auxiliary-field quantum Monte Carlo (AFQMC) methods significantly enhances accuracy and efficiency, reduces the sign problem, and enables calculation of excited states in electronic systems.

Contribution

It introduces symmetry preservation techniques in AFQMC, improving convergence, reducing errors, and enabling new calculations of excited states and release-constraint results.

Findings

Symmetry reduces statistical errors and convergence time.

Symmetry enables calculation of excited states.

Symmetry improves accuracy in larger Hubbard model systems.

Abstract

We show how symmetry properties can be used to greatly increase the accuracy and efficiency in auxiliary-field quantum Monte Carlo (AFQMC) calculations of electronic systems. With the Hubbard model as an example, we study symmetry preservation in two aspects of ground-state AFQMC calculations, the Hubbard-Straonovich transformation and the form of the trial wave function. It is shown that significant improvement over state-of-the-art calculations can be achieved. In unconstrained calculations, the implementation of symmetry often leads to shorter convergence time and much smaller statistical errors, thereby a substantial reduction of the sign problem. Moreover, certain excited states become possible to calculate which are otherwise beyond reach. In calculations with constraints, the use of symmetry can reduce the systematic error from the constraint. It also allows release-constraint calculations, leading to essentially exact results in many cases. Detailed comparisons are made with exact diagonalization results. Accurate ground-state energies are then presented for larger system sizes in the two-dimensional repulsive Hubbard model.