Partial differential equations and stochastic methods in molecular dynamics

From MaRDI portal
Publication:5740081

DOI10.1017/S0962492916000039zbMath1348.82065MaRDI QIDQ5740081

Tony Lelièvre, Gabriel Stoltz

Publication date: 8 July 2016

Published in: Acta Numerica (Search for Journal in Brave)




Related Items

Efficient Numerical Algorithms for the Generalized Langevin Equation, Derivative-Free Bayesian Inversion Using Multiscale Dynamics, Computing effective diffusivities in 3D time-dependent chaotic flows with a convergent Lagrangian numerical method, Asymptotic-preserving schemes for multiscale physical problems, A Micro-Macro Markov Chain Monte Carlo Method for Molecular Dynamics using Reaction Coordinate Proposals, A probabilistic study of the kinetic Fokker-Planck equation in cylindrical domains, Stochastic discrete Hamiltonian variational integrators, Hypocoercivity with Schur complements, Longtime convergence of the temperature-accelerated molecular dynamics method, Quasi-stationary distribution for the Langevin process in cylindrical domains. II: Overdamped limit, Error analysis of modified Langevin dynamics, The adaptive biasing force algorithm with non-conservative forces and related topics, Solving eigenvalue PDEs of metastable diffusion processes using artificial neural networks, Spectral gap of replica exchange Langevin diffusion on mixture distributions, Spectral methods for Langevin dynamics and associated error estimates, Learning mean-field equations from particle data using WSINDy, Neural Parametric Fokker--Planck Equation, Ensemble Markov Chain Monte Carlo with Teleporting Walkers, Estimating the speed-up of adaptively restrained Langevin dynamics, Convergence of nonequilibrium Langevin dynamics for planar flows, Stochastic viscosity approximations of Hamilton–Jacobi equations and variance reduction, Aggregation Methods for Computing Steady States in Statistical Physics, Consensus‐based sampling, Extending the Regime of Linear Response with Synthetic Forcings, Switched diffusion processes for non-convex optimization and saddle points search, Ergodicity and long-time behavior of the Random Batch Method for interacting particle systems, Model reduction of controlled Fokker-Planck and Liouville-von Neumann equations, Convergence rates for nonequilibrium Langevin dynamics, Generative methods for sampling transition paths in molecular dynamics, Hypocoercivity Properties of Adaptive Langevin Dynamics, Data-driven structure-preserving model reduction for stochastic Hamiltonian systems, Improving the Convergence Rates for the Kinetic Fokker–Planck Equation by Optimal Control, Optimizing Weighted Ensemble Sampling of Steady States, Mobility Estimation for Langevin Dynamics Using Control Variates, Rough McKean-Vlasov dynamics for robust ensemble Kalman filtering, Optimal friction matrix for underdamped Langevin sampling, Quasi-stationary distribution for Hamiltonian dynamics with singular potentials, Fixing the flux: a dual approach to computing transport coefficients, High Order Splitting Methods for SDEs Satisfying a Commutativity Condition, Analysis of an adaptive biasing force method based on self-interacting dynamics, Using perturbed underdamped Langevin dynamics to efficiently sample from probability distributions, An Automatic Adaptive Importance Sampling Algorithm for Molecular Dynamics in Reaction Coordinates, Stratification as a General Variance Reduction Method for Markov Chain Monte Carlo, Classical Langevin dynamics derived from quantum mechanics, Adaptive multilevel splitting: Historical perspective and recent results, Low-lying eigenvalues and convergence to the equilibrium of some piecewise deterministic Markov processes generators in the small temperature regime, Numerical computations of geometric ergodicity for stochastic dynamics, Random batch methods (RBM) for interacting particle systems, Simulating Coulomb and log-gases with hybrid Monte Carlo algorithms, Spectral Methods for Multiscale Stochastic Differential Equations, High-dimensional MCMC with a standard splitting scheme for the underdamped Langevin diffusion, A Kinetic Monte Carlo Approach for Simulating Cascading Transmission Line Failure, Using Coupling Methods to Estimate Sample Quality of Stochastic Differential Equations, Langevin Dynamics With General Kinetic Energies, Approximate Optimal Controls via Instanton Expansion for Low Temperature Free Energy Computation, Unnamed Item, Adaptive sampling of large deviations, Improving dynamical properties of metropolized discretizations of overdamped Langevin dynamics, The tamed unadjusted Langevin algorithm, Scaling limits for the generalized Langevin equation, Kinetic walks for sampling, Large deviations of empirical measures of diffusions in weighted topologies, A Perturbative Approach to Control Variates in Molecular Dynamics, Convergence of the likelihood ratio method for linear response of non-equilibrium stationary states, Repartition of the Quasi-stationary Distribution and First Exit Point Density for a Double-Well Potential, Some new results on relative entropy production, time reversal, and optimal control of time-inhomogeneous diffusion processes, More on the long time stability of Feynman-Kac semigroups, Constructing Sampling Schemes via Coupling: Markov Semigroups and Optimal Transport, Quasi-stationary distribution for the Langevin process in cylindrical domains. I: Existence, uniqueness and long-time convergence, Overdamped limit at stationarity for non-equilibrium Langevin diffusions, Error estimates on ergodic properties of discretized Feynman-Kac semigroups, Adaptive force biasing algorithms: new convergence results and tensor approximations of the bias, Mean exit time for the overdamped Langevin process: the case with critical points on the boundary, Finite-data error bounds for Koopman-based prediction and control



Cites Work