Quantum Monte Carlo for minimum energy structures

TL;DR

This paper introduces an efficient quantum Monte Carlo-based method for accurately finding minimum energy structures, demonstrating its effectiveness on a water complex and highlighting its impact on potential energy surface analysis.

Contribution

The paper presents a novel stochastic algorithm that utilizes quantum Monte Carlo energy estimates to locate structural minima with moderate computational cost.

Findings

Successfully minimized the H2O-OH- complex energy

Showed quantum Monte Carlo structures significantly influence potential energy surfaces

Demonstrated the method's efficiency and accuracy

Abstract

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH- complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.