Quantum Monte Carlo with Coupled-Cluster wave functions

TL;DR

This paper presents a new computational method combining quantum Monte Carlo and coupled cluster theory to efficiently estimate ground state energies with systematic accuracy improvements.

Contribution

It introduces a novel approach that integrates coupled cluster wave functions into Monte Carlo simulations for improved energy bounds.

Findings

Energy bounds closely match previous high-accuracy calculations

Computational resources scale polynomially with system size

Systematic improvements possible by including higher excitations

Abstract

We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method designed for the configuration interaction framework to provide rigorous upper bounds to the ground state energy. We benchmark our method on the homogeneous electron gas in momentum space. The importance function used is the coupled cluster doubles wave function. We show that the computational resources required in our method scale polynomially with system size. Our energy upper bounds are in very good agreement with previous calculations of similar accuracy, and they can be systematically improved by including higher order excitations in the coupled cluster wave function.