Research output per year
Research output per year
- 44 results
Search results
-
2024
Adaptive Stepsize Algorithms For Langevin Dynamics
Leroy, A., Leimkuhler, B., Latz, J. & Higham, D. J., 6 Aug 2024, (Accepted/In press) In: SIAM Journal on Scientific Computing.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Numerics with coordinate transforms for efficient Brownian dynamics simulations
Phillips, D., Leimkuhler, B. & Matthews, C., 2 May 2024, (E-pub ahead of print) In: Molecular Physics. e2347546.Research output: Contribution to journal › Article › peer-review
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2022
EFFICIENT NUMERICAL ALGORITHMS FOR THE GENERALIZED LANGEVIN EQUATION
Leimkuhler, B. & Sachs, M., 28 Feb 2022, In: SIAM Journal on Scientific Computing. 44, 1, p. A364-A388Research output: Contribution to journal › Article › peer-review
Open Access -
2021
Two-dimensional mobile breather scattering in a hexagonal crystal lattice
Bajars, J., Eilbeck, J. C. & Leimkuhler, B., 18 Feb 2021, In: Physical Review E. 103, 2, 7 p., 022212.Research output: Contribution to journal › Article › peer-review
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2020
Posterior sampling strategies based on discretized stochastic differential equations for machine learning applications
Heber, F., Trstanova, Z. & Leimkuhler, B., 31 Jul 2020, In: Journal of Machine Learning Research. 21, p. 1-33Research output: Contribution to journal › Article › peer-review
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Hypocoercivity properties of adaptive Langevin dynamics
Leimkuhler, B., Sachs, M. & Stoltz, G., 19 May 2020, (E-pub ahead of print) In: Siam Journal on Applied Mathematics. 80, 3, p. 1197–1222 26 p.Research output: Contribution to journal › Article › peer-review
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Local and Global Perspectives on Diffusion Maps in the Analysis of Molecular Systems
Trstanova, Z., Leimkuhler, B. & Lelievre, T., 31 Jan 2020, In: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 476, 2233, 24 p., 20190036.Research output: Contribution to journal › Article › peer-review
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2019
Partitioned integrators for thermodynamic parameterization of neural networks
Leimkuhler, B., Matthews, C. & Vlaar, T., 31 Dec 2019, In: Foundations of Data Science. 1, 4, p. 457-489Research output: Contribution to journal › Article › peer-review
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The simulated tempering method in the infinite switch limit with adaptive weight learning
Martinsson, A., Lu, J., Leimkuhler, B. & Vanden-Eijnden, E., 16 Jan 2019, In: Journal of Statistical Mechanics: Theory and Experiment. 2019, 1, 32 p., 013207.Research output: Contribution to journal › Article › peer-review
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2018
MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator Development
Bethune, I., Banisch, R., Breitmoser, E., Collis, A., Gibb, G., Gobbo, G., Matthews, C., Ackland, G. & Leimkuhler, B., 17 Oct 2018, In: Computer Physics Communications.Research output: Contribution to journal › Article › peer-review
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Quantifying configuration-sampling error in Langevin simulations of complex molecular systems
Fass, J., Sivak, D., Crooks, G., Beauchamp, K., Leimkuhler, B. & Chodera, J., 26 Apr 2018, In: Entropy. 20, 5Research output: Contribution to journal › Article › peer-review
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Ensemble preconditioning for Markov chain Monte Carlo simulation
Leimkuhler, B., Matthews, C. & Weare, J., Mar 2018, In: Statistics and Computing. 28, 2, p. 277-290 14 p.Research output: Contribution to journal › Article › peer-review
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2017
Assessing numerical methods for molecular and particle simulation
Shang, X., Kroger, M. & Leimkuhler, B., 7 Dec 2017, In: Soft Matter. 13, p. 8565-8578 14 p.Research output: Contribution to journal › Article › peer-review
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Langevin dynamics with variable coefficients and nonconservative forces: from stationary states to numerical methods
Sachs, M., Leimkuhler, B. & Danos, V., 29 Nov 2017, In: Entropy. 19, 12, 28 p., 647.Research output: Contribution to journal › Article › peer-review
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Observation-based correction of dynamical models using thermostats
Myerscough, K. W., Frank, J. & Leimkuhler, B., 18 Jan 2017, In: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 473, 23 p., 20160730.Research output: Contribution to journal › Article › peer-review
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2016
Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
Leimkuhler, B. & Shang, X., Nov 2016, In: Journal of Computational Physics. 324, p. 174-193 20 p.Research output: Contribution to journal › Article › peer-review
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Efficient molecular dynamics using geodesic integration and solvent-solute splitting
Leimkuhler, B. & Matthews, C., 31 May 2016, In: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 472, 2189, 23 p., 20160138.Research output: Contribution to journal › Article › peer-review
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Adaptive Thermostats for Noisy Gradient Systems
Leimkuhler, B. & Shang, X., 1 Mar 2016, In: SIAM Journal on Scientific Computing. 38, 2, p. A712-A736 25 p.Research output: Contribution to journal › Article › peer-review
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The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
Leimkuhler, B., Matthews, C. & Stoltz, G., 31 Jan 2016, In: IMA Journal of Numerical Analysis. 36, 1, p. 13-79Research output: Contribution to journal › Article › peer-review
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2015
A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces
Di Pierro, M., Elber, R. & Leimkuhler, B., 8 Dec 2015, In: Journal of Chemical Theory and Computation. 11, 12, p. 5624-5637 14 p.Research output: Contribution to journal › Article › peer-review
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Direct control of the small-scale energy balance in two-dimensional fluid dynamics
Frank, J., Leimkuhler, B. & Myerscough, K. W., Nov 2015, In: Journal of Fluid Mechanics. 782, p. 240-259Research output: Contribution to journal › Article › peer-review
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Extended Hamiltonian approach to continuous tempering
Gobbo, G. & Leimkuhler, B., Jun 2015, In: Physical Review E. 91, 061301.Research output: Contribution to journal › Article › peer-review
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Nonlinear propagating localized modes in a 2D hexagonal crystal lattice
Bajars, J., Eilbeck, J. C. & Leimkuhler, B., 1 May 2015, In: Physica D: Nonlinear Phenomena. 301-302, p. 8-20Research output: Contribution to journal › Article › peer-review
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On the numerical treatment of dissipative particle dynamics and related systems
Leimkuhler, B. & Shang, X., 1 Jan 2015, In: Journal of Computational Physics. 280, p. 72-95 24 p.Research output: Contribution to journal › Article › peer-review
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2014
On the long-time integration of stochastic gradient systems
Leimkuhler, B., Matthews, C. & Tretyakov, M. V., 1 Jan 2014, In: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. 470, 2170, 15 p., 20140120.Research output: Contribution to journal › Article › peer-review
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2013
Weakly coupled heat bath models for Gibbs-like invariant states in nonlinear wave equations
Bajars, J., Frank, J. E. & Leimkuhler, B. J., 1 Jul 2013, In: Nonlinearity. 26, 7, p. 1945-1973 29 p.Research output: Contribution to journal › Article › peer-review
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Robust and efficient configurational molecular sampling via Langevin dynamics
Leimkuhler, B. & Matthews, C., 7 May 2013, In: Journal of Chemical Physics. 138, 17Research output: Contribution to journal › Article › peer-review
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Rational Construction of Stochastic Numerical Methods for Molecular Sampling
Leimkuhler, B. & Matthews, C., 2013, In: Applied Mathematics Research Express. 2013, 1, p. 34-56 21 p.Research output: Contribution to journal › Article › peer-review
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Stochastic resonance-free multiple time-step algorithm for molecular dynamics with very large time steps
Leimkuhler, B., Margul, D. & Tuckerman, M., 2013, In: Molecular Physics. 111, 22-23, p. 3579-3594Research output: Contribution to journal › Article › peer-review
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2011
Adaptive Stochastic Methods for Sampling Driven Systems
Jones, A. & Leimkuhler, B., 2011, In: The Journal of Chemical Physics. 135, 11 p., 084125.Research output: Contribution to journal › Article › peer-review
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Comparing the Efficiencies of Stochastic Isothermal Molecular Dynamics Methods
Leimkuhler, B., Noorizadeh, E. & Penrose, O., 2011, In: Journal of Statistical Physics. 143, 5, p. 921-942Research output: Contribution to journal › Article › peer-review
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Dimensional Reductions for the Computation of Time–Dependent Quantum Expectations
Leimkuhler, B., 2011, In: SIAM Journal on Scientific Computing. 33, 4, p. 2024-2038Research output: Contribution to journal › Article › peer-review
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Stochastic-dynamical thermostats for constraints and stiff restraints
Bajars, J., Frank, J. & Leimkuhler, B., 2011, In: European Physical Journal - Special Topics. 200, p. 131-152Research output: Contribution to journal › Article › peer-review
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2010
Generalized Bulgac-Kusnezov Methods for Sampling of the Gibbs-Boltzmann Measure
Leimkuhler, B., 2010, In: Physical Review E. 81, 7 p., 026703.Research output: Contribution to journal › Article › peer-review
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Simplified Modelling of a Thermal Bath, with Application to a Fluid Vortex System
Dubinkina, S., Frank, J. & Leimkuhler, B., 2010, In: Multiscale Modeling and Simulation: A SIAM Interdisciplinary Journal (MMS). 8, 5, p. 1882-1901Research output: Contribution to journal › Article › peer-review
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2009
A Gentle Stochastic Thermostat for Molecular Dynamics
Leimkuhler, B., Noorizadeh, E. & Theil, F., Apr 2009, In: Journal of Statistical Physics. 135, 2, p. 261-277Research output: Contribution to journal › Article › peer-review
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A Metropolis-Adjusted Nosé-Hoover Thermostat
Leimkuhler, B. & Reich, S., 2009, In: ESAIM: Mathematical Modelling and Numerical Analysis. 43, p. 743-755Research output: Contribution to journal › Article › peer-review
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2008
A Temperature Control Technique for Nonequilibrium Molecular Simulation
Leimkuhler, B., Legoll, F. & Noorizadeh, E., 2008, In: The Journal of Chemical Physics. 128, 7, 6 p., 074105 .Research output: Contribution to journal › Article › peer-review
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2007
Stabilized integration of Hamiltonian systems with hard-sphere inequality constraints
Bond, S. D. & Leimkuhler, B. J., 28 Nov 2007, In: SIAM Journal on Scientific Computing. 30, 1, p. 134-147 14 p.Research output: Contribution to journal › Article › peer-review
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Molecular dynamics and the accuracy of numerically computed averages
Bond, S. D. & Leimkuhler, B. J., 31 May 2007, In: Acta Numerica. 16, p. 1-65 65 p.Research output: Contribution to journal › Article › peer-review
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Molecular simulation in the canonical ensemble and beyond
Jia, Z. & Leimkuhler, B., 30 Apr 2007, In: Mathematical Modelling and Numerical Analysis. 41, 2, p. 333-350 18 p.Research output: Contribution to journal › Article › peer-review
Open Access -
2006
Rapid thermal equilibration in coarse-grained molecular dynamics
Gill, S. P. A., Jia, Z., Leimkuhler, B. & Cocks, A. C. F., 23 May 2006, In: Physical Review B - Condensed Matter and Materials Physics. 73, 18, 184304.Research output: Contribution to journal › Article › peer-review
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Geometric integrators for multiple time-scale simulation
Jia, Z. & Leimkuhler, B., 12 May 2006, In: Journal of Physics A: Mathematical and General. 39, 19, p. 5379-5403 25 p.Research output: Contribution to journal › Article › peer-review
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2005
A hamiltonian formulation for recursive multiple thermostats in a common timescale
Leimkuhler, B. J. & Sweet, C. R., 2005, In: Siam Journal on Applied Dynamical Systems. 4, 1, p. 187-216 30 p.Research output: Contribution to journal › Article › peer-review