Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations
Abstract
We generalise the two-sided Bogoliubov inequality for classical particles from [L. Delle Site et al., J.Stat.Mech.Th.Exp. 083201 (2017)] to systems of quantum particles. As in the classical set-up, the inequality leads to upper and lower bounds for the free energy difference associated with the partitioning of a large system into smaller, independent subsystems. From a thermodynamic modelling point of view, the free energy difference determines the finite size correction needed to consistently treat a small system as a representation of a large system. Applications of the bounds to quantify finite size effects are ubiquitous in physics, chemistry, material science, or biology, to name just a few; in particular it is relevant for molecular dynamics simulations in which a small portion of a system is usually taken as representative of the idealized large system.
Keywords
Cite
@article{arxiv.2111.10282,
title = {Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations},
author = {Benedikt Reible and Carsten Hartmann and Luigi Delle Site},
journal= {arXiv preprint arXiv:2111.10282},
year = {2022}
}