density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.stat-mech2025★ 1 cited
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…
cond-mat.stat-mech2025
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…