Delayed Rejection Variational Monte Carlo

TL;DR

This paper introduces a delayed rejection algorithm to improve the efficiency of variational Monte Carlo simulations by better handling multiple time scales, demonstrated on atomic test cases.

Contribution

It presents a novel delayed rejection approach that enhances acceptance rates in variational Monte Carlo by adaptively adjusting move sizes after rejections.

Findings

Improved correlation times in Be and Ne atoms.

Higher acceptance ratios with the new algorithm.

Effective handling of multiple time scales.

Abstract

A new acceleration algorithm to address the problem of multiple time scales in variational Monte Carlo simulations is presented. After a first attempted move has been rejected, the delayed rejection algorithm attempts a second move with a smaller time step, so that even moves of the core electrons can be accepted. Results on Be and Ne atoms as test cases are presented. Correlation time and both average accepted displacement and acceptance ratio as a function of the distance from the nucleus evidence the efficiency of the proposed algorithm in dealing with the multiple time scales problem.