6533b86efe1ef96bd12cbd78

RESEARCH PRODUCT

Fourier-Accelerated Polymer Dynamics

Burkhard Dünweg

subject

PhysicsRing (mathematics)symbols.namesakeAccelerationFourier transformSpeedupDiscretizationMonte Carlo methodDynamics (mechanics)Fast Fourier transformsymbolsStatistical physics

description

Fourier acceleration methods are applied to simulations of two-dimensional isolated ring polymers of up to N = 64 monomers. Three simulation schemes are compared: (i) a simple Langevin simulation with local updating, (ii) a Langevin algorithm with Fourier acceleration, and (iii) a Fourier accelerated Langevin algorithm combined with Metropolis acceptance of the moves (Force Biased Monte Carlo). In contrast to (i) and (ii), method (iii) is not hampered by systematic discretization errors, which, in case (ii), seem to grow systematically with chain length N. The results on the correlation time 4 are not very accurate, however, the data are in rough agreement with τ s N z with z= 2.5 (Rouse model, case (i)), z ≈ 0 (ii) and z ≈ 1.5 (iii). Taking into account that the simulation should produce correct statistics, method (iii) turns out to be the most efficient (except for N = 8). For longer chains, the speedup becomes substantial.

yearjournalcountryeditionlanguage
1994-01-01
https://doi.org/10.1007/978-3-642-79293-9_16