Partial differential equations and stochastic methods in molecular dynamics
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Publication:5740081
DOI10.1017/S0962492916000039zbMath1348.82065MaRDI QIDQ5740081
Publication date: 8 July 2016
Published in: Acta Numerica (Search for Journal in Brave)
Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) PDEs with randomness, stochastic partial differential equations (35R60) Fokker-Planck equations (35Q84)
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Cites Work
- Applications of the Cross-Entropy Method to Importance Sampling and Optimal Control of Diffusions
- Weak backward error analysis for overdamped Langevin processes
- Mathematical Analysis of Temperature Accelerated Dynamics
- Convergence of the Wang-Landau algorithm
- Transport, Collective Motion, and Brownian Motion
- Fluctuations in Markov Processes
- Projection of diffusions on submanifolds: Application to mean force computation
- Geometric Numerical Integration
- GEOMETRIC ERGODICITY FOR DISSIPATIVE PARTICLE DYNAMICS
- Concentration of measure on product spaces with applications to Markov processes
- Monte Carlo sampling methods using Markov chains and their applications
- Error analysis of the transport properties of Metropolized schemes
- Statistical Mechanics of Fluid Mixtures
- Brownian motors: noisy transport far from equilibrium
- A note on Talagrand's transportation inequality and logarithmic Sobolev inequality
- From Boltzmann to random matrices and beyond
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Unnamed Item
- Variance reduction using nonreversible Langevin samplers
- Optimal non-reversible linear drift for the convergence to equilibrium of a diffusion
- A patch that imparts unconditional stability to explicit integrators for Langevin-like equations
- Poincaré and logarithmic Sobolev inequalities by decomposition of the energy landscape
- Nonequilibrium Markov processes conditioned on large deviations
- Accelerating diffusions
- Recurrence and invariant measures for degenerate diffusions
- Semiclassical analysis of low lying eigenvalues. II: Tunneling
- Stochastic stability of differential equations. With contributions by G. N. Milstein and M. B. Nevelson
- Geometric numerical integration and Schrödinger equations
- Free energy methods for Bayesian inference: efficient exploration of univariate Gaussian mixture posteriors
- Optimal control of molecular dynamics using Markov state models
- Long-time convergence of an adaptive biasing force method: the bi-channel case
- A generalized parallel replica dynamics
- Coupling control variates for Markov chain Monte Carlo
- Escaping from an attractor: Importance sampling and rest points. I.
- A two-scale approach to logarithmic Sobolev inequalities and the hydrodynamic limit
- From microphysics to macrophysics. Methods and applications of statistical physics. II. Translated from the French by D. ter Haar.
- A new criterion for the logarithmic Sobolev inequality and two applications
- Weak backward error analysis for Langevin process
- Subgeometric rates of convergence of \(f\)-ergodic strong Markov processes
- A general two-scale criteria for logarithmic Sobolev inequalities
- A simple proof of the Poincaré inequality for a large class of probability measures
- Supersymmetry and Morse theory
- Importance sampling in the Monte Carlo study of sequential tests
- Exit probabilities and optimal stochastic control
- Exponential integrability and transportation cost related to logarithmic Sobolev inequalities
- A Gallavotti-Cohen-type symmetry in the large deviation functional for stochastic dynamics
- Accelerating Gaussian diffusions
- Weak convergence and optimal scaling of random walk Metropolis algorithms
- Spectral properties of hypoelliptic operators
- Dynamical ensembles in stationary states.
- Large deviation of the density profile in the steady state of the open symmetric simple exclusion process.
- Metastability in reversible diffusion processes. I: Sharp asymptotics for capacities and exit times
- Hypoelliptic estimates and spectral theory for Fokker-Planck operators and Witten Laplacians
- Elementary bounds on Poincaré and log-Sobolev constants for decomposable Markov chains
- Elaborating transition interface sampling methods
- On the Poisson equation and diffusion approximation. III
- Logarithmic Sobolev inequalities and stochastic Ising models
- Markov chain decomposition for convergence rate analysis
- Isotropic hypoelliptic and trend to equilibrium for the Fokker-Planck equation with a high-degree potential
- Markov chains for exploring posterior distributions. (With discussion)
- Poincaré inequalities and hitting times
- Precise Arrhenius law for \(p\)-forms: the Witten Laplacian and Morse-Barannikov complex
- Reactive trajectories and the transition path process
- Low temperature asymptotics for quasistationary distributions in a bounded domain
- Langevin dynamics with space-time periodic nonequilibrium forcing
- A gentle stochastic thermostat for molecular dynamics
- From ballistic to diffusive behavior in periodic potentials
- An introduction to Markov state models and their application to long timescale molecular simulation
- Controlled Markov processes and viscosity solutions
- Hypoelliptic second order differential equations
- Ergodicity for SDEs and approximations: locally Lipschitz vector fields and degenerate noise.
- ON CONVEX SOBOLEV INEQUALITIES AND THE RATE OF CONVERGENCE TO EQUILIBRIUM FOR FOKKER-PLANCK TYPE EQUATIONS
- Two Mathematical Tools to Analyze Metastable Stochastic Processes
- Langevin dynamics with constraints and computation of free energy differences
- A mathematical formalization of the parallel replica dynamics
- Yet Another Look at Harris’ Ergodic Theorem for Markov Chains
- Importance Sampling for Multiscale Diffusions
- Quasi-Stationary Distributions
- Irreversible Langevin samplers and variance reduction: a large deviations approach
- Long Time Accuracy of Lie--Trotter Splitting Methods for Langevin Dynamics
- Tunnel effect and symmetries for Kramers–Fokker–Planck type operators
- On the Approximation Quality of Markov State Models
- Long-Run Accuracy of Variational Integrators in the Stochastic Context
- Large Deviations and Metastability
- Large Deviations and Ensembles of Trajectories in Stochastic Models
- Shrinking Dimer Dynamics and Its Applications to Saddle Point Search
- Multiple wells in the semi-classical limit I
- General Irreducible Markov Chains and Non-Negative Operators
- Multilevel Monte Carlo Path Simulation
- Adaptive Multilevel Splitting for Rare Event Analysis
- A Direct Approach to the Exit Problem
- Statistical Mechanics of Nonequilibrium Liquids
- Long-time convergence of an adaptive biasing force method
- Existence and Uniqueness of Solutions to Fokker–Planck Type Equations with Irregular Coefficients
- A simple framework to justify linear response theory
- Markov Chains and Stochastic Stability
- Puits multiples en mecanique semi-classique iv etude du complexe de witten
- On the functional central limit theorem and the law of the iterated logarithm for Markov processes
- Logarithmic Sobolev Inequalities
- Asymptotic evaluation of certain markov process expectations for large time, I
- The Exit Problem: A New Approach to Diffusion Across Potential Barriers
- Optimal Scaling of Discrete Approximations to Langevin Diffusions
- Limiting Exit Location Distributions in the Stochastic Exit Problem
- Fluctuation theorem for stochastic dynamics
- Rare Event Simulation of Small Noise Diffusions
- On a Likelihood Approach for Monte Carlo Integration
- Extracting macroscopic dynamics: model problems and algorithms
- Importance Sampling, Large Deviations, and Differential Games
- A Theory of Statistical Models for Monte Carlo Integration
- Variance reduction through smoothing and control variates for Markov chain simulations
- Nonasymptotic mixing of the MALA algorithm
- Analysis and Geometry of Markov Diffusion Operators
- Effective dynamics using conditional expectations
- Existence, uniqueness and convergence of a particle approximation for the Adaptive Biasing Force process
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