Efficient molecular dynamics using geodesic integration and solvent-solute splitting

DOI10.1098/RSPA.2016.0138MaRDI QIDQ5363574zbMATH OpenOpenAlexWikidataFDO

Authors Charles Matthews, Benedict Leimkuhler

Publication date 29 September 2017

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

Copyright license Creative Commons Attribution 4.0 International

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

Mathematics Subject Classification ID

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) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31)

Cited in

(11)

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

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