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physics.comp-ph2025
Probing the partition function for temperature-dependent potentials with nested sampling
Lune Maillard, Philippe Depondt, Fabio Finocchi +4
Thermodynamic properties can be in principle derived from the partition function, which, in many-atom systems, is hard to evaluate as it involves a sum on the accessible microscopi…
physics.comp-ph2025
Velocity Jumps for Molecular Dynamics
Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +3
We introduce the Velocity Jumps approach, denoted as JUMP, a new class of Molecular dynamics integrators, replacing the Langevin dynamics by a hybrid model combining a classical La…