Reible, Benedikt and Hartmann, Carsten and Delle Site, Luigi
(2022)
*Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations.*
Letters in Mathmeaical Physics, 112
(97).
pp. 1-17.

Full text not available from this repository.

Official URL: https://doi.org/10.1007/s11005-022-01586-3

## Abstract

We generalise the two-sided Bogoliubov inequality for classical particles (Delle Site et al. in J Stat Mech Theory 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.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences Mathematical and Computer Sciences > Mathematics Mathematical and Computer Sciences > Mathematics > Applied Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics |

ID Code: | 2934 |

Deposited By: | Monika Drueck |

Deposited On: | 17 Apr 2023 09:25 |

Last Modified: | 17 Apr 2023 09:25 |

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