UB Paderborn / Katalog / Suche / in CDI

Robust and efficient configurational molecular sampling via Langevin dynamics

The Journal of chemical physics, 2013-05, Vol.138 (17), p.174102-174102

2013

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Efficient molecular dynamics using geodesic integration and solvent–solute splitting

Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences, 2016-05, Vol.472 (2189), p.20160138-20160138

2016

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Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

Journal of computational physics, 2016-11, Vol.324, p.174-193

2016

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Randomized time Riemannian Manifold Hamiltonian Monte Carlo

Statistics and computing, 2024-02, Vol.34 (1), Article 48

2024

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The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics

IMA journal of numerical analysis, 2015-01, Vol.36, p.dru056-79

2015

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Nonlinear propagating localized modes in a 2D hexagonal crystal lattice

Physica. D, 2015-05, Vol.301-302, p.8-20

2015

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Assessing numerical methods for molecular and particle simulation

Soft matter, 2017, Vol.13 (45), p.8565-8578

2017

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Langevin Dynamics with Variable Coefficients and Nonconservative Forces: From Stationary States to Numerical Methods

Entropy (Basel, Switzerland), 2017-12, Vol.19 (12), p.647

2017

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Observation-based correction of dynamical models using thermostats

Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences, 2017-01, Vol.473 (2197), p.20160730-20160730

Royal Society (Great Britain), 2017

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Efficient Numerical Algorithms for the Generalized Langevin Equation

SIAM journal on scientific computing, 2022-02, Vol.44 (1), p.A364-A388

2022

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Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

Entropy (Basel, Switzerland), 2018-05, Vol.20 (5), p.318

2018

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Adaptive Thermostats for Noisy Gradient Systems

SIAM journal on scientific computing, 2016-01, Vol.38 (2), p.A712-A736

2016

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On the numerical treatment of dissipative particle dynamics and related systems

Journal of computational physics, 2015-01, Vol.280, p.72-95

2015

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A Stochastic Algorithm for the Isobaric–Isothermal Ensemble with Ewald Summations for All Long Range Forces

Journal of chemical theory and computation, 2015-12, Vol.11 (12), p.5624-5637

2015

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The Nosé–Poincaré Method for Constant Temperature Molecular Dynamics

Journal of computational physics, 1999-05, Vol.151 (1), p.114-134

1999

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DIMENSIONAL REDUCTIONS FOR THE COMPUTATION OF TIME―DEPENDENT QUANTUM EXPECTATIONS

SIAM journal on scientific computing, 2011-01, Vol.33 (3-4), p.2024-2038

2011

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Ensemble preconditioning for Markov chain Monte Carlo simulation

Statistics and computing, 2018-03, Vol.28 (2), p.277-290

2018

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Numerics with coordinate transforms for efficient Brownian dynamics simulations

Molecular physics, 2024-05

2024

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Symplectic splitting methods for rigid body molecular dynamics

The Journal of chemical physics, 1997-10, Vol.107 (15), p.5840-5851

1997

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Molecular dynamics and the accuracy of numerically computed averages

Acta numerica, 2007-05, Vol.16, p.1-65

2007

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Rational Construction of Stochastic Numerical Methods for Molecular Sampling

Applied mathematics research express, 2013-01

2013

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Extended Hamiltonian approach to continuous tempering

Physical review. E, Statistical, nonlinear, and soft matter physics, 2015-06, Vol.91 (6), p.061301-061301, Article 061301

2015

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The canonical ensemble via symplectic integrators using Nosé and Nosé-Poincaré chains

The Journal of chemical physics, 2004-07, Vol.121 (1), p.108-116

2004

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Hypocoercivity Properties of Adaptive Langevin Dynamics

SIAM journal on applied mathematics, 2020-01, Vol.80 (3), p.1197-1222

2020

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Stabilized Integration of Hamiltonian Systems with Hard-Sphere Inequality Constraints

SIAM journal on scientific computing, 2007-01, Vol.30 (1), p.134-147

2007

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Robust and efficient configurational molecular sampling via Langevin dynamics

Efficient molecular dynamics using geodesic integration and solvent–solute splitting

Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

Randomized time Riemannian Manifold Hamiltonian Monte Carlo

The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics

Nonlinear propagating localized modes in a 2D hexagonal crystal lattice

Assessing numerical methods for molecular and particle simulation

Langevin Dynamics with Variable Coefficients and Nonconservative Forces: From Stationary States to Numerical Methods

Observation-based correction of dynamical models using thermostats

Efficient Numerical Algorithms for the Generalized Langevin Equation

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

Adaptive Thermostats for Noisy Gradient Systems

On the numerical treatment of dissipative particle dynamics and related systems

A Stochastic Algorithm for the Isobaric–Isothermal Ensemble with Ewald Summations for All Long Range Forces

The Nosé–Poincaré Method for Constant Temperature Molecular Dynamics

DIMENSIONAL REDUCTIONS FOR THE COMPUTATION OF TIME―DEPENDENT QUANTUM EXPECTATIONS

Ensemble preconditioning for Markov chain Monte Carlo simulation

Numerics with coordinate transforms for efficient Brownian dynamics simulations

Symplectic splitting methods for rigid body molecular dynamics

Molecular dynamics and the accuracy of numerically computed averages

Rational Construction of Stochastic Numerical Methods for Molecular Sampling

Extended Hamiltonian approach to continuous tempering

The canonical ensemble via symplectic integrators using Nosé and Nosé-Poincaré chains

Hypocoercivity Properties of Adaptive Langevin Dynamics

Stabilized Integration of Hamiltonian Systems with Hard-Sphere Inequality Constraints

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