A Duhamel approach for the Langevin equations with holonomic constraints

Molecular Simulation

Volumn 35, Issue 6, 2009, Pages 440-447

  Kallemov, B ^a   Miller, G H ^a,b   Trebotich, D ^b,c  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Particle fluid coupling; RATTLE; Stochastic particle dynamics

Indexed keywords

ENHANCED STABILITY; FLUID COUPLINGS; HOLONOMIC CONSTRAINTS; INCOMPRESSIBLE NAVIER-STOKES; LANGEVIN EQUATION; MICRO-SCALES; ORDERS OF MAGNITUDE; PARTICLE DYNAMICS; POLYMER FLOWS; STOCHASTIC PARTICLE METHODS; STRONG CONVERGENCE; TIME STEP; WEAK CONVERGENCE;

DYNAMICS;

STOCHASTIC SYSTEMS;

EID: 73349143934     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802541327     Document Type: Conference Paper

References (13)

1. H.C. Andersen, RATTLE: A "velocity" version of the SHAKE algorithm for molecular dynamics calculations, J. Comp. Phys. 52 (1983), pp. 24-34.
2. G. Ciccotti, M. Ferrario, and J.-P. Ryckaert, Molecular dynamics of rigid systems in Cartesian coordinates. A general formulation, Molec. Phys. 47 (1982), pp. 1253-1264.
3. D.L. Ermak and J.A. McCammon, Brownian dynamics with hydrodynamic interactions, J. Chem. Phys. 69 (1978), pp. 1352-1360.
4. P.E. Kloeden and E. Platen, Numerical Solution of Stochastic Differential Equations, Springer, New York, 1999.
5. D.F. Kuznetsov, Stochastic Differential Equations: Theory and Practice of Numerical Solution, 2nd ed., St. Petersburg, Polytechnical University Press, St. Petersburg, Russia, 2007.
6. M. Matsumoto and T. Nishimura, Mersenne Twister: A 623- dimensionally equidistributed uniform pseudorandom number generator, ACM Trans. Model. Comp. Simul. 8 (1998), pp. 3-30.
7. G.H. Miller and D. Trebotich, Toward a mesoscale model for the dynamics of polymer solutions, J. Comp. Theor. Nanosci. 4 (2007), pp. 1-5.
8. G.N. Milstein, A theorem on the order of convergence of meansquare approximations of solutions of system of stochastic differential equations, Theory Prob. Appl. 32 (1988), pp. 738-741.
9. G.N. Milstein and M.V. Tretyakov, Stochastic Numerics for Mathematical Physics, Springer, New York, 2004.
10. J. Stoer and R. Bullirsch, Introduction to Numerical Analysis, 2nd ed., Springer, New York, 1993.
11. V. Symeonidis and G.E. Karniadakis, A family of time-staggered schemes for integrating hybrid DPD models for polymers: Algorithms and applications, J. Comp. Phys. 218 (2006), pp. 82-101.
12. D. Trebotich, G.H. Miller, P. Colella, D.T. Graves, D.F. Martin, and P.O. Schwartz, A tightly coupled particle-fluid model for DNA-laden flows in complex microscale geometries, Comput. Fluid Solid Mech. 2005 (2005), pp. 1018-1022.
13. E. Vanden-Eijnden and G. Ciccotti, Second-order integrators for Langevin equations with holonomic constraints, Chem. Phys. Lett. 429 (2006), pp. 310-316.