Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations

Benedikt Reible; Carsten Hartmann; Luigi Delle Site

doi:10.1007/s11005-022-01586-3

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arXiv · 2111.10282

Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations

Benedikt Reible·Carsten Hartmann·Luigi Delle Site

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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.

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Benedikt Reible, Carsten Hartmann, Luigi Delle Site. 2022-09-05. Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations. https://doi.org/10.1007/s11005-022-01586-3

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