Langevin dynamics with constraints and computation of free energy differences
From MaRDI portal
Publication:2840003
DOI10.1090/S0025-5718-2012-02594-4zbMath1274.82034arXiv1006.4914MaRDI QIDQ2840003
Mathias Rousset, Tony Lelièvre, Gabriel Stoltz
Publication date: 17 July 2013
Published in: Mathematics of Computation (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1006.4914
Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Numerical solutions to stochastic differential and integral equations (65C30) Irreversible thermodynamics, including Onsager-Machlup theory (82B35)
Related Items
Random Points on an Algebraic Manifold ⋮ A Uniformly Accurate Scheme for the Numerical Integration of Penalized Langevin Dynamics ⋮ Constrained overdamped Langevin dynamics for symmetric multimarginal optimal transportation ⋮ Quantification of coarse-graining error in Langevin and overdamped Langevin dynamics ⋮ Order conditions for sampling the invariant measure of ergodic stochastic differential equations on manifolds ⋮ A hypocoercivity related ergodicity method for singularly distorted non-symmetric diffusions ⋮ Optimal Reaction Coordinates: Variational Characterization and Sparse Computation ⋮ Ergodic SDEs on submanifolds and related numerical sampling schemes ⋮ Fixing the flux: a dual approach to computing transport coefficients ⋮ Randomized time Riemannian manifold Hamiltonian Monte Carlo ⋮ Stochastic dynamics for inextensible fibers in a spatially semi-discrete setting ⋮ Simulating Coulomb and log-gases with hybrid Monte Carlo algorithms ⋮ Partial differential equations and stochastic methods in molecular dynamics ⋮ Statistical mechanics of holonomic systems as a Brownian motion on smooth manifolds ⋮ Sticky Brownian Motion and Its Numerical Solution ⋮ Coulomb Gases Under Constraint: Some Theoretical and Numerical Results ⋮ Jarzynski's equality, fluctuation theorems, and variance reduction: mathematical analysis and numerical algorithms ⋮ Hybrid Monte Carlo methods for sampling probability measures on submanifolds ⋮ Moment Conditions and Bayesian Non-Parametrics ⋮ GEOMETRIC LANGEVIN EQUATIONS ON SUBMANIFOLDS AND APPLICATIONS TO THE STOCHASTIC MELT-SPINNING PROCESS OF NONWOVENS AND BIOLOGY ⋮ NonReversible Sampling Schemes on Submanifolds ⋮ Geometric Integration of Measure-Preserving Flows for Sampling
Uses Software
Cites Work
- Recurrence and invariant measures for degenerate diffusions
- Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors
- Computation of free energy differences through nonequilibrium stochastic dynamics: The reaction coordinate case
- Comment on two distinct notions of free energy
- GSHMC: An efficient method for molecular simulation
- Nonequilibrium measurements of free energy differences for microscopically reversible Markovian systems
- Symplectic numerical integrators in constrained Hamiltonian systems
- Smoothed Langevin dynamics of highly oscillatory systems
- An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics
- Fluctuation relations for diffusion processes
- Hypoelliptic second order differential equations
- A geometric approach to constrained molecular dynamics and free energy
- Long-Run Accuracy of Variational Integrators in the Stochastic Context
- Simulating Hamiltonian Dynamics
- Quasi-symplectic methods for Langevin-type equations
- Projection of diffusions on submanifolds: Application to mean force computation
- Geometric Numerical Integration
- A constrained hybrid Monte‐Carlo algorithm and the problem of calculating the free energy in several variables
- Generalized Hamiltonian Dynamics
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
