The construction of importance sampled diffusion Monte Carlo (DMC) schemes accurate to second order in the time step is discussed. A central aspect in obtaining efficient second order schemes is the numerical solution of the stochastic differential equation (SDE) associated with the Fokker-Plank equation responsible for the importance sampling procedure. In this work, stochastic predictor-corrector schemes solving the SDE and consistent with Itô calculus are used in DMC simulations of helium clusters. These schemes are numerically compared with alternative algorithms obtained by splitting the Fokker-Plank operator, an approach that we analyze using the analytical tools provided by Itô calculus. The numerical results show that predictor-corrector methods are indeed accurate to second order in the time step and that they present a smaller time step bias and a better efficiency than second order split-operator derived schemes when computing ensemble averages for bosonic systems. The possible extension of the predictor-corrector methods to higher orders is also discussed.
|Data di pubblicazione:||2006|
|Titolo:||Improved diffusion Monte Carlo propagators for bosonic systems using Ito calculus|
|Rivista:||THE JOURNAL OF CHEMICAL PHYSICS|
|Digital Object Identifier (DOI):||10.1063/1.2371077|
|Codice identificativo ISI:||WOS:000242002400009|
|Parole Chiave:||STOCHASTIC DIFFERENTIAL-EQUATIONS, NUMERICAL-INTEGRATION, RANDOM-WALK, SIMULATIONS, ALGORITHMS, OPERATORS, CLUSTERS, HELIUM|
|Appare nelle tipologie:||Articolo su Rivista|