title: Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics - Monte Carlo Canonical Propagation Algorithm.
abstract: 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 a reference and a computationally inexpensive one to which the workload is shifted. The central assumption is that the difference between the two Hamiltonians is slowly varying. Earlier work has shown that such dual Hamiltonian multiple time-step schemes effectively precondition nonlinear differential equations for dynamics by reformulating them into a recursive root finding problem that can be solved by propagating a correction term through an internal loop, analogous to RESPA. Of special interest in the present context, a hybrid MD-MC version of the DHMTS algorithm is introduced to enforce detailed balance via a Metropolis acceptance criterion and ensure consistency with the Boltzmann distribution. The Metropolis criterion suppresses the discretization errors normally associated with the propagation according to the computationally inexpensive Hamiltonian, treating the discretization error as an external work. Illustrative tests are carried out to demonstrate the effectiveness of the method.
authors.affiliation: Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
authors.forename: Yunjie
authors.initials: Y
authors.lastname: Chen
authors.affiliation: Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
authors.forename: Seyit
authors.initials: S
authors.lastname: Kale
authors.affiliation: Department of Statistics & James Franck Institute, University of Chicago, Chicago, Illinois 60637, United States.
authors.forename: Jonathan
authors.initials: J
authors.lastname: Weare
authors.affiliation: Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.
authors.forename: Aaron R
authors.initials: AR
authors.lastname: Dinner
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637, United States.|Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States.|Center for Nanomaterials, Argonne National Laboratory, Argonne, Illinois 60439, United States.
authors.forename: Benoît
authors.initials: B
authors.lastname: Roux
mesh_terms: D000465:Algorithms; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D055672:Static Electricity; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water