Prefer a chat interface with context about you and your work?
Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics โ Monte Carlo Canonical Propagation Algorithm
A multiple time-step integrator based on a dual Hamiltonian and a hybrid method combining molecular dynamics (MD) and Monte Carlo (MC) is proposed to sample systems in the canonical ensemble. The Dual Hamiltonian Multiple Time-Step (DHMTS) algorithm is based on two similar Hamiltonians: a computationally expensive one that serves as โฆ