Molecular dynamics. With deterministic and stochastic numerical methods
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(only showing first 100 items - show all)- Ordinary differential equations of molecular dynamics
- Itô-SDE MCMC method for Bayesian characterization of errors associated with data limitations in stochastic expansion methods for uncertainty quantification
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- Ensemble preconditioning for Markov chain Monte Carlo simulation
- Using perturbed underdamped Langevin dynamics to efficiently sample from probability distributions
- Information criteria for quantifying loss of reversibility in parallelized KMC
- Canonical quantum observables for molecular systems approximated by ab initio molecular dynamics
- Exponential ergodicity for stochastic Langevin equation with partial dissipative drift
- Two-scale coupling for preconditioned Hamiltonian Monte Carlo in infinite dimensions
- Quasi-stationary distribution for the Langevin process in cylindrical domains. I: Existence, uniqueness and long-time convergence
- Qualitative properties of different numerical methods for the inhomogeneous geometric Brownian motion
- Split Hamiltonian Monte Carlo revisited
- Optimal control for parameter estimation in partially observed hypoelliptic stochastic differential equations
- Pseudospectral methods and iterative solvers for optimization problems from multiscale particle dynamics
- Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
- ISALT: inference-based schemes adaptive to large time-stepping for locally Lipschitz ergodic systems
- Hypocoercivity with Schur complements
- A splitting method for SDEs with locally Lipschitz drift: illustration on the FitzHugh-Nagumo model
- Towards sharp error analysis of extended Lagrangian molecular dynamics
- Classical Langevin dynamics derived from quantum mechanics
- Coarse-graining molecular dynamics: stochastic models with non-Gaussian force distributions
- Spectral density-based and measure-preserving ABC for partially observed diffusion processes. An illustration on Hamiltonian SDEs
- Convergence rates for nonequilibrium Langevin dynamics
- Energy drift in molecular dynamics simulations
- Convergence of adaptive biasing potential methods for diffusions
- Stable numerical methods for determination of the molecular clusters force fields
- Accurate and robust splitting methods for the generalized Langevin equation with a positive prony series memory kernel
- Molecular Dynamics as a Mathematical Mapping. II. Partial Derivatives in the Microcanonical Ensemble
- Reactive boundary conditions as limits of interaction potentials for Brownian and Langevin dynamics
- Stochastic theory of the classical molecular dynamics method
- Thread-parallel anisotropic mesh adaptation
- Nonequilibrium Molecular Dynamics
- Analysis of the backward-euler/langevin method for molecular dynamics
- scientific article; zbMATH DE number 5300124 (Why is no real title available?)
- scientific article; zbMATH DE number 1163497 (Why is no real title available?)
- Numerical methods for stochastic simulation: when stochastic integration meets geometric numerical integration
- Vibration of carbon nanotubes with defects: order reduction methods
- Spectral methods for Langevin dynamics and associated error estimates
- Microscopic and macroscopic simulation techniques. Kharagpur Lectures
- Langevin dynamics with general kinetic energies
- A test problem for molecular dynamics integrators
- scientific article; zbMATH DE number 2171420 (Why is no real title available?)
- Molecular dynamics by the Backward‐Euler method
- Some sigmoid and reverse-sigmoid response patterns emerging from high-power loading of solids
- Simulation of non-Lipschitz stochastic differential equations driven by \(\alpha\)-stable noise: a method based on deterministic homogenization
- Accurate and efficient splitting methods for dissipative particle dynamics
- The simulated tempering method in the infinite switch limit with adaptive weight learning
- Weighted \(L^2\)-contractivity of Langevin dynamics with singular potentials
- Nonreversible sampling schemes on submanifolds
- Derivative-Free Bayesian Inversion Using Multiscale Dynamics
- Error analysis of multirate leapfrog-type methods for second-order semilinear ODEs
- scientific article; zbMATH DE number 7626757 (Why is no real title available?)
- Connecting the Dots: Numerical Randomized Hamiltonian Monte Carlo with State-Dependent Event Rates
- Ensemble Markov chain Monte Carlo with teleporting walkers
- Hypocoercivity properties of adaptive Langevin dynamics
- Structure-preserving integrators for dissipative systems based on reversible-irreversible splitting
- Time correlation functions of equilibrium and nonequilibrium Langevin dynamics: derivations and numerics using random numbers
- A kinetic Monte Carlo approach for simulating cascading transmission line failure
- scientific article; zbMATH DE number 7307488 (Why is no real title available?)
- Diffusion approximation of multi-class Hawkes processes: theoretical and numerical analysis
- Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
- Molecular dynamics and the accuracy of numerically computed averages
- Molecular Simulation in the Canonical Ensemble and Beyond
- Some remarks on sampling methods in Molecular Dynamics
- scientific article; zbMATH DE number 5057543 (Why is no real title available?)
- Partial differential equations and stochastic methods in molecular dynamics
- Nonlinear Constitutive Models for Nano-Scale Heat Conduction
- A review of Girsanov reweighting and of square root approximation for building molecular Markov state models
- A Micro-Macro Markov Chain Monte Carlo Method for Molecular Dynamics using Reaction Coordinate Proposals
- Splitting schemes for FitzHugh-Nagumo stochastic partial differential equations
- Uniform strong and weak error estimates for numerical schemes applied to multiscale SDEs in a Smoluchowski-Kramers diffusion approximation regime
- Extending the Regime of Linear Response with Synthetic Forcings
- Bottom-Up Transient Time Models in Coarse-Graining Molecular Systems
- Discretization errors in molecular dynamics simulations with deterministic and stochastic thermostats
- Canonical mean-field molecular dynamics derived from quantum mechanics
- The entropy production of stationary diffusions
- SHAKE and the exact constraint satisfaction of the dynamics of semi-rigid molecules in Cartesian coordinates, 1973--1977
- Analysis of a splitting scheme for a class of nonlinear stochastic Schrödinger equations
- On the Generalized Langevin Equation for Simulated Annealing
- PB-Steric Equations: A General Model of Poisson–Boltzmann Equations
- A New Optimality Property of Strang’s Splitting
- Nonlinear model reduction for slow-fast stochastic systems near unknown invariant manifolds
- Fixing the flux: a dual approach to computing transport coefficients
- High Order Splitting Methods for SDEs Satisfying a Commutativity Condition
- Molecular Dynamics
- Effect of polycaprolactone percentage on thermal and mechanical behavior of polyurethane/polycaprolactone/Graphene oxide nanocomposite utilizing molecular dynamics simulation
- Parameter estimation in nonlinear multivariate stochastic differential equations based on splitting schemes
- Discrete gradients in short-range molecular dynamics simulations
- Parameter inference for degenerate diffusion processes
- Ergodicity of the underdamped mean-field Langevin dynamics
- Splitting methods for differential equations
- Can specific THz fields induce collective base-flipping in DNA? A stochastic averaging and resonant enhancement investigation based on a new mesoscopic model
- Generation and structural characterization for randomly dispersed non-overlapping spheres by Lennard-Jones potential based on molecular dynamics simulations and the two-point correlation functions
- Estimation of statistics of transitions and Hill relation for Langevin dynamics
- Adaptive stepsize algorithms for Langevin dynamics
- Contraction rate estimates of stochastic gradient kinetic Langevin integrators
- Stable and accurate schemes for smoothed dissipative particle dynamics
- Numerical analysis of flow phenomena in discharge objects with siphon using smoothed particle hydrodynamics method
- Dimension-free ergodicity of path integral molecular dynamics
- Generative modeling of Lévy area for high order SDE simulation
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