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ORCIDBenedict J. Leimkuhler
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- affiliation: University of Edinburgh, Scotland, UK
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2020 – today
- 2024
[j25]Peter A. Whalley, Daniel Paulin, Benedict J. Leimkuhler:
Randomized time Riemannian Manifold Hamiltonian Monte Carlo. Stat. Comput. 34(1): 48 (2024)- [j24]Benedict J. Leimkuhler
, Daniel Paulin, Peter A. Whalley:
Contraction and Convergence Rates for Discretized Kinetic Langevin Dynamics. SIAM J. Numer. Anal. 62(3): 1226-1258 (2024) - [i15]Ben Leimkuhler, Akash Sharma, Michael V. Tretyakov:
Numerical integrators for confined Langevin dynamics. CoRR abs/2404.16584 (2024) - 2023
- [i14]Benedict J. Leimkuhler, Daniel Paulin, Peter A. Whalley:
Contraction and Convergence Rates for Discretized Kinetic Langevin Dynamics. CoRR abs/2302.10684 (2023) - [i13]Benedict J. Leimkuhler, Daniel Paulin, Peter A. Whalley:
Contraction Rate Estimates of Stochastic Gradient Kinetic Langevin Integrators. CoRR abs/2306.08592 (2023) - [i12]Dominic Phillips, Charles Matthews, Benedict J. Leimkuhler:
Numerical Methods with Coordinate Transforms for Efficient Brownian Dynamics Simulations. CoRR abs/2307.02913 (2023) - [i11]Neil K. Chada, Benedict J. Leimkuhler, Daniel Paulin, Peter A. Whalley:
Unbiased Kinetic Langevin Monte Carlo with Inexact Gradients. CoRR abs/2311.05025 (2023) - 2022
- [j23]Benedict J. Leimkuhler, Matthias Sachs:
Efficient Numerical Algorithms for the Generalized Langevin Equation. SIAM J. Sci. Comput. 44(1): 364- (2022) - [c4]Tiffany J. Vlaar, Benedict J. Leimkuhler:
Multirate Training of Neural Networks. ICML 2022: 22342-22360 - 2021
- [c3]Benedict J. Leimkuhler, Tiffany J. Vlaar, Timothée Pouchon, Amos J. Storkey:
Better Training using Weight-Constrained Stochastic Dynamics. ICML 2021: 6200-6211 - [i10]Benedict J. Leimkuhler, Tiffany Vlaar, Timothée Pouchon, Amos J. Storkey:
Better Training using Weight-Constrained Stochastic Dynamics. CoRR abs/2106.10704 (2021) - [i9]Tiffany Vlaar, Benedict J. Leimkuhler:
Multirate Training of Neural Networks. CoRR abs/2106.10771 (2021) - 2020
- [j22]Benedict J. Leimkuhler, Matthias Sachs, Gabriel Stoltz:
Hypocoercivity Properties of Adaptive Langevin Dynamics. SIAM J. Appl. Math. 80(3): 1197-1222 (2020) - [i8]Benedict J. Leimkuhler, Timothée Pouchon, Tiffany Vlaar, Amos J. Storkey:
Constraint-Based Regularization of Neural Networks. CoRR abs/2006.10114 (2020) - [i7]Benedict J. Leimkuhler, Akash Sharma, Michael V. Tretyakov:
Simplest random walk for approximating Robin boundary value problems and ergodic limits of reflected diffusions. CoRR abs/2006.15670 (2020) - [i6]Benedict J. Leimkuhler, Matthias Sachs:
Efficient Numerical Algorithms for the Generalized Langevin Equation. CoRR abs/2012.04245 (2020)
2010 – 2019
- 2019
- [j21]Iain Bethune, Ralf Banisch, Elena Breitmoser, Antonia B. K. Collis, Gordon Gibb, Gianpaolo Gobbo, Charles Matthews, Graeme J. Ackland, Benedict J. Leimkuhler:
MIST: A simple and efficient molecular dynamics abstraction library for integrator development. Comput. Phys. Commun. 236: 224-236 (2019) - [i5]Frederik Heber, Zofia Trstanova, Benedict J. Leimkuhler:
TATi-Thermodynamic Analytics ToolkIt: TensorFlow-based software for posterior sampling in machine learning applications. CoRR abs/1903.08640 (2019) - [i4]Zofia Trstanova, Anton Martinsson, Charles Matthews, Sergio Jimenez, Benedict J. Leimkuhler, T. Van Delft, Michael Wilkinson:
Transferability of Operational Status Classification Models Among Different Wind Turbine Types. CoRR abs/1903.08901 (2019) - [i3]Benedict J. Leimkuhler, Matthias Sachs, Gabriel Stoltz:
Hypocoercivity properties of adaptive Langevin dynamics. CoRR abs/1908.09363 (2019) - [i2]Benedict J. Leimkuhler, Charles Matthews, Tiffany Vlaar:
Partitioned integrators for thermodynamic parameterization of neural networks. CoRR abs/1908.11843 (2019) - 2018
- [j20]Josh Fass, David A. Sivak, Gavin E. Crooks, Kyle Beauchamp, Benedict J. Leimkuhler, John D. Chodera:
Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems. Entropy 20(5): 318 (2018) - [j19]Benedict J. Leimkuhler, Charles Matthews, Jonathan Weare:
Ensemble preconditioning for Markov chain Monte Carlo simulation. Stat. Comput. 28(2): 277-290 (2018) - 2017
- [j18]Matthias Sachs, Benedict J. Leimkuhler, Vincent Danos:
Langevin Dynamics with Variable Coefficients and Nonconservative Forces: From Stationary States to Numerical Methods. Entropy 19(12): 647 (2017) - 2016
- [j17]Benedict J. Leimkuhler, Xiaocheng Shang:
Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics. J. Comput. Phys. 324: 174-193 (2016) - [j16]Benedict J. Leimkuhler, Xiaocheng Shang:
Adaptive Thermostats for Noisy Gradient Systems. SIAM J. Sci. Comput. 38(2) (2016) - 2015
- [j15]Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein:
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J. Comput. Chem. 36(9): 633-648 (2015) - [j14]Benedict J. Leimkuhler, Xiaocheng Shang:
On the numerical treatment of dissipative particle dynamics and related systems. J. Comput. Phys. 280: 72-95 (2015) - [c2]Xiaocheng Shang, Zhanxing Zhu, Benedict J. Leimkuhler, Amos J. Storkey:
Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling. NIPS 2015: 37-45 - [i1]Xiaocheng Shang, Zhanxing Zhu, Benedict J. Leimkuhler, Amos J. Storkey:
Covariance-Controlled Adaptive Langevin Thermostat for Large-Scale Bayesian Sampling. CoRR abs/1510.08692 (2015) - 2011
- [j13]Giacomo Mazzi, Benedict J. Leimkuhler:
Dimensional Reductions for the Computation of Time-Dependent Quantum Expectations. SIAM J. Sci. Comput. 33(4): 2024-2038 (2011) - 2010
- [j12]Svetlana Dubinkina, Jason Frank, Ben Leimkuhler:
Simplified Modelling of a Thermal Bath, with Application to a Fluid Vortex System. Multiscale Model. Simul. 8(5): 1882-1901 (2010)
2000 – 2009
- 2007
- [j11]Stephen D. Bond, Benedict J. Leimkuhler:
Stabilized Integration of Hamiltonian Systems with Hard-Sphere Inequality Constraints. SIAM J. Sci. Comput. 30(1): 134-147 (2007) - 2005
- [j10]Zhidong Jia, Benedict J. Leimkuhler:
A Projective Thermostatting Dynamics Technique. Multiscale Model. Simul. 4(2): 563-583 (2005) - [j9]Benedict J. Leimkuhler, Christopher R. Sweet:
A Hamiltonian Formulation for Recursive Multiple Thermostats in a Common Timescale. SIAM J. Appl. Dyn. Syst. 4(1): 187-216 (2005) - 2003
- [j8]Zhidong Jia, Benedict J. Leimkuhler:
A parallel multiple time-scale reversible integrator for dynamics simulation. Future Gener. Comput. Syst. 19(3): 415-424 (2003) - 2001
- [c1]Benedict J. Leimkuhler:
An Improved Dynamical Formulation for Constant Temperature and Pressure Dynamics, with Application to Particle Fluid Models. International Conference on Computational Science (2) 2001: 1069 - 2000
- [j7]Anne Kværnø, Ben Leimkuhler:
A Time-Reversible, Regularized, Switching Integrator for the N-Body Problem. SIAM J. Sci. Comput. 22(3): 1016-1035 (2000)
1990 – 1999
- 1999
- [j6]Eric Barth, Benedict J. Leimkuhler, Sebastian Reich:
A Time-Reversible Variable-Stepsize Integrator for Constrained Dynamics. SIAM J. Sci. Comput. 21(3): 1027-1044 (1999) - [p1]Benedict J. Leimkuhler:
Comparison of Geometric Integrators for Rigid Body Simulation. Computational Molecular Dynamics 1999: 349-362 - [e1]Peter Deuflhard, Jan Hermans, Benedict J. Leimkuhler, Alan E. Mark, Sebastian Reich, Robert D. Skeel:
Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering 4, Springer 1999, ISBN 978-3-540-63242-9 - 1998
- [j5]Stephen D. Bond, Benedict J. Leimkuhler:
Time-transformations for reversible variable stepsize integration. Numer. Algorithms 19(1-4): 55-71 (1998) - 1997
- [j4]Weizhang Huang, Benedict J. Leimkuhler:
The Adaptive Verlet Method. SIAM J. Sci. Comput. 18(1): 239-256 (1997) - 1995
- [j3]Eric Barth, Krzysztof Kuczera, Benedict J. Leimkuhler, Robert D. Skeel:
Algorithms for Constrained Molecular Dynamics. J. Comput. Chem. 16(10): 1192-1209 (1995) - 1993
- [j2]Ben Leimkuhler:
Estimating Waveform Relaxation Convergence. SIAM J. Sci. Comput. 14(4): 872-889 (1993) - 1991
- [j1]Ben Leimkuhler, Ulla Miekkala, Olavi Nevanlinna:
Waveform relaxation for linear RC-circuits. IMPACT Comput. Sci. Eng. 3(2): 123-145 (1991)
1980 – 1989
- 1988
- [b1]Benedict J. Leimkuhler:
Approximation Methods for the Consistent Initialization of Differential-Algebraic Equations. University of Illinois Urbana-Champaign, USA, 1988
Coauthor Index
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