Improved diffusion Monte Carlo for bosonic systems using time-step extrapolation "on the fly"

P Håkansson; M Mella

doi:10.1063/1.2647227

Improved diffusion Monte Carlo for bosonic systems using time-step extrapolation "on the fly"

J Chem Phys. 2007 Mar 14;126(10):104106. doi: 10.1063/1.2647227.

Authors

P Håkansson¹, M Mella

Affiliation

¹ School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom.

PMID: 17362060
DOI: 10.1063/1.2647227

Abstract

A diffusion Monte Carlo algorithm employing "on the fly" extrapolation with respect to the time step is implemented and demonstrated simulating realistic systems. Significant advantages are obtained when using on the fly extrapolation, leading to reduced systematic and statistical errors. The sound theoretical basis of extrapolation on the fly is discussed and compared to justifications for the a posteriori extrapolation.