Direct Boltzmann inversion method from particle configurations at arbitrary state points (opens in new tab)

arXiv:2603.12081v1 Announce Type: new Abstract: We introduce a direct Boltzmann inversion method to infer the interaction potential in particle systems using as input particle configurations generated at an arbitrary state point of the system. Unlike iterative Boltzmann inversion, the proposed method does not require performing a new Monte Carlo simulation at each step of the iteration process. It relies instead on enforcing consistency between two independent estimates of the pair correlati...