From the 1 of 668 papers with an AI index.
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28 papers · 1 filter
Efficient Monte Carlo sampling of metastable systems using non-local collective variable updates
Christoph Schönle, Davide Carbone, Marylou Gabrié +2
Monte Carlo simulations are widely used to simulate complex molecular systems, but standard approaches suffer from metastability. Lately, the use of non-local proposal updates in a…
Periodically forced pinned anharmonic atom chains
Shiva Darshan, Alessandra Iacobucci, Stefano Olla +1
Recent works proved a hydrodynamic limit for periodically forced atom chains with harmonic interaction and pinning, together with momentum flip. When energy is the only conserved q…
Sampling metastable systems using collective variables and Jarzynski-Crooks paths
Christoph Schönle, Marylou Gabrié, Tony Lelièvre +1
We consider the problem of sampling a high dimensional multimodal target probability measure. We assume that a good proposal kernel to move only a subset of the degrees of freedoms…
Enhanced sampling methods for molecular dynamics simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts +2
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration…
Path integral derivation and numerical computation of large deviation prefactors for non-equilibrium dynamics through matrix Riccati equations
Freddy Bouchet, Julien Reygner
For many non-equilibrium dynamics driven by small noise, in physics, chemistry, biology, or economy, rare events do matter. Large deviation theory then explains that the leading or…
Thermo-mechanical transport in rotor chains
Alessandra Iacobucci, Stefano Olla, Gabriel Stoltz
We study the macroscopic profiles of temperature and angular momentum in the stationary state of chains of rotors under a thermo-mechanical forcing applied at the boundaries. These…