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Benedict Leimkuhler
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Year
Simulating hamiltonian dynamics
B Leimkuhler, S Reich
Cambridge university press, 2004
15002004
Automatic integration of Euler-Lagrange equations with constraints
CW Gear, B Leimkuhler, GK Gupta
Journal of Computational and Applied Mathematics 12, 77-90, 1985
6331985
The Nosé–Poincaré method for constant temperature molecular dynamics
SD Bond, BJ Leimkuhler, BB Laird
Journal of Computational Physics 151 (1), 114-134, 1999
4651999
Molecular Dynamics
B Leimkuhler, C Matthews
Springer, 2015
311*2015
Symplectic numerical integrators in constrained Hamiltonian systems
BJ Leimkuhler, RD Skeel
Journal of Computational Physics 112 (1), 117-125, 1994
3011994
Symplectic splitting methods for rigid body molecular dynamics
A Dullweber, B Leimkuhler, R McLachlan
The Journal of chemical physics 107 (15), 5840-5851, 1997
2841997
Numerical solution of differential-algebraic equations for constrained mechanical motion
C Führer, BJ Leimkuhler
Numerische Mathematik 59 (1), 55-69, 1991
250*1991
Rational construction of stochastic numerical methods for molecular sampling
B Leimkuhler, C Matthews
Applied Mathematics Research eXpress 2013 (1), 34-56, 2013
2142013
Algorithms for constrained molecular dynamics
E Barth, K Kuczera, B Leimkuhler, RD Skeel
Journal of computational chemistry 16 (10), 1192-1209, 1995
1821995
Integration methods for molecular dynamics
BJ Leimkuhler, S Reich, RD Skeel
Mathematical Approaches to biomolecular structure and dynamics, 161-185, 1996
1801996
The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics
B Leimkuhler, C Matthews, G Stoltz
IMA Journal of Numerical Analysis 36 (1), 13-79, 2016
1482016
Approximation methods for the consistent initialization of differential-algebraic equations
B Leimkuhler, LR Petzold, CW Gear
SIAM Journal on Numerical Analysis 28 (1), 205-226, 1991
1481991
A gentle stochastic thermostat for molecular dynamics
B Leimkuhler, E Noorizadeh, F Theil
Journal of Statistical Physics 135 (2), 261-277, 2009
1472009
Robust and efficient configurational molecular sampling via Langevin dynamics
B Leimkuhler, C Matthews
The Journal of chemical physics 138 (17), 05B601_1, 2013
1462013
Computational Molecular Dynamics: Challenges, Methods, Ideas: Proceeding of the 2nd International Symposium on Algorithms for Macromolecular Modelling, Berlin, May 21–24, 1997
Springer Science & Business Media, 1999
131*1999
The adaptive Verlet method
W Huang, B Leimkuhler
SIAM Journal on Scientific Computing 18 (1), 239-256, 1997
1181997
Symplectic integration of constrained Hamiltonian systems
B Leimkuhler, S Reich
Mathematics of Computation 63 (208), 589-605, 1994
1111994
Comparing the efficiencies of stochastic isothermal molecular dynamics methods
B Leimkuhler, E Noorizadeh, O Penrose
Journal of Statistical Physics 143 (5), 921-942, 2011
792011
A stochastic algorithm for the isobaric–isothermal ensemble with Ewald summations for all long range forces
M Di Pierro, R Elber, B Leimkuhler
Journal of chemical theory and computation 11 (12), 5624-5637, 2015
762015
Adaptive stochastic methods for sampling driven molecular systems
A Jones, B Leimkuhler
The Journal of chemical physics 135 (8), 084125, 2011
762011
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Articles 1–20