Efficient molecular dynamics using geodesic integration and solvent–solute splitting

DOI10.1098/rspa.2016.0138zbMath1371.82078OpenAlexW2359271261WikidataQ55311359 ScholiaQ55311359MaRDI QIDQ5363574

Charles Matthews, Benedict J. Leimkuhler

Publication date: 29 September 2017

Published in: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1098/rspa.2016.0138

Mathematics Subject Classification ID

Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Generation, random and stochastic difference and differential equations (37H10) Numerical methods for Hamiltonian systems including symplectic integrators (65P10) Molecular, statistical, and kinetic theories in solid mechanics (74A25)

Related Items (10)

Efficient Numerical Algorithms for the Generalized Langevin Equation ⋮ Ergodic SDEs on submanifolds and related numerical sampling schemes ⋮ Randomized time Riemannian manifold Hamiltonian Monte Carlo ⋮ Adaptive tuning of Hamiltonian Monte Carlo within sequential Monte Carlo ⋮ Geometric numerical integration. Abstracts from the workshop held March 28 -- April 3, 2021 (hybrid meeting) ⋮ A Perturbative Approach to Control Variates in Molecular Dynamics ⋮ Quadrature points via heat kernel repulsion ⋮ Hybrid Monte Carlo methods for sampling probability measures on submanifolds ⋮ Moment Conditions and Bayesian Non-Parametrics ⋮ Geometric Integration of Measure-Preserving Flows for Sampling

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