Davide Paolino
Boltzmann inversion: measuring forces by watching movies.
Rel. Andrea Pagnani, Ludovic Berthier. Politecnico di Torino, Master of science program in Physics Of Complex Systems, 2025
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Abstract
Reconstructing effective interaction potentials from structural data is a central inverse problem in statistical physics, particularly relevant for coarse-grained modelling of polymer and colloidal interactions. In this work, we introduce an enhanced version of the Iterative Boltzmann Inversion method for recovering pairwise interaction potentials from a target radial distribution function. Standard iterative schemes require costly many-body simulations at each step to update structural observables. We overcome this bottleneck by incorporating the Borgis force-based estimator for the radial distribution function, which allows the inversion procedure to proceed directly from a fixed ensemble of particle configurations. This approach preserves the minimal-assumption philosophy of Iterative Boltzmann Inversion while significantly improving computational efficiency.
We validate the method across a diverse set of benchmark potentials, including Lennard-Jones, Weeks-Chandler-Andersen, power-law and shoulder-type interactions, demonstrating accurate reconstructions even under undersampled or experimental-like conditions
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