Adaptive and Recursive Time Relaxed Monte Carlo methods for rarefied gas dynamics

Recently a new class of Monte Carlo methods, called Time Relaxed Monte Carlo (TRMC), designed for the simulation of the Boltzmann equation close to fluid regimes have been introduced. A generalized Wild sum expansion of the solution is at the basis of the simulation schemes. After a splitting of the equation the time discretization of the collision step is obtained from the Wild sum expansion of the solution by replacing high order terms in the expansion with the equilibrium Maxwellian distribution; in this way speed up of the methods close to fluid regimes is obtained by efficiently thermalizing particles close to the equilibrium state. In this work we present an improvement of such methods which allows to obtain an effective uniform accuracy in time without any restriction on the time step and subsequent increase of the computational cost. The main ingredient of the new algorithms is recursivity. Several techniques can be used to truncate the recursive trees generated by the schemes without deteriorating the accuracy of the numerical solution. Techniques based on adaptive strategies are presented. Numerical results emphasize the gain of efficiency of the present simulation schemes with respect to standard DSMC methods

Exponential Runge-Kutta methods for stiff kinetic equations

We introduce a class of exponential Runge-Kutta integration methods for kinetic equations. The methods are based on a decomposition of the collision operator into an equilibrium and a non equilibrium part and are exact for relaxation operators of BGK type. For Boltzmann type kinetic equations they work uniformly for a wide range of relaxation times and avoid the solution of nonlinear systems of equations even in stiff regimes. We give sufficient conditions in order that such methods are unconditionally asymptotically stable and asymptotic preserving. Such stability properties are essential to guarantee the correct asymptotic behavior for small relaxation times. The methods also offer favorable properties such as nonnegativity of the solution and entropy inequality. For this reason, as we will show, the methods are suitable both for deterministic as well as probabilistic numerical techniques

Fluid Solver Independent Hybrid Methods for Multiscale Kinetic equations

In some recent works [G. Dimarco, L. Pareschi, Hybrid multiscale methods I. Hyperbolic Relaxation Problems, Comm. Math. Sci., 1, (2006), pp. 155-177], [G. Dimarco, L. Pareschi, Hybrid multiscale methods II. Kinetic equations, SIAM Multiscale Modeling and Simulation Vol 6., No 4,pp. 1169-1197, (2008)] we developed a general framework for the construction of hybrid algorithms which are able to face efficiently the multiscale nature of some hyperbolic and kinetic problems. Here, at variance with respect to the previous methods, we construct a method form-fitting to any type of finite volume or finite difference scheme for the reduced equilibrium system. Thanks to the coupling of Monte Carlo techniques for the solution of the kinetic equations with macroscopic methods for the limiting fluid equations, we show how it is possible to solve multiscale fluid dynamic phenomena faster with respect to traditional deterministic/stochastic methods for the full kinetic equations. In addition, due to the hybrid nature of the schemes, the numerical solution is affected by less fluctuations when compared to standard Monte Carlo schemes. Applications to the Boltzmann-BGK equation are presented to show the performance of the new methods in comparison with classical approaches used in the simulation of kinetic equations.Comment: 31 page

Direct simulation Monte Carlo schemes for Coulomb interactions in plasmas

We consider the development of Monte Carlo schemes for molecules with Coulomb interactions. We generalize the classic algorithms of Bird and Nanbu-Babovsky for rarefied gas dynamics to the Coulomb case thanks to the approximation introduced by Bobylev and Nanbu (Theory of collision algorithms for gases and plasmas based on the Boltzmann equation and the Landau-Fokker-Planck equation, Physical Review E, Vol. 61, 2000). Thus, instead of considering the original Boltzmann collision operator, the schemes are constructed through the use of an approximated Boltzmann operator. With the above choice larger time steps are possible in simulations; moreover the expensive acceptance-rejection procedure for collisions is avoided and every particle collides. Error analysis and comparisons with the original Bobylev-Nanbu (BN) scheme are performed. The numerical results show agreement with the theoretical convergence rate of the approximated Boltzmann operator and the better performance of Bird-type schemes with respect to the original scheme

Extending fragment-based free energy calculations with library Monte Carlo simulation: Annealing in interaction space

Pre-calculated libraries of molecular fragment configurations have previously been used as a basis for both equilibrium sampling (via "library-based Monte Carlo") and for obtaining absolute free energies using a polymer-growth formalism. Here, we combine the two approaches to extend the size of systems for which free energies can be calculated. We study a series of all-atom poly-alanine systems in a simple dielectric "solvent" and find that precise free energies can be obtained rapidly. For instance, for 12 residues, less than an hour of single-processor is required. The combined approach is formally equivalent to the "annealed importance sampling" algorithm; instead of annealing by decreasing temperature, however, interactions among fragments are gradually added as the molecule is "grown." We discuss implications for future binding affinity calculations in which a ligand is grown into a binding site

Stochastic classical field model for polariton condensates

We use the truncated Wigner approximation to derive stochastic classical field equations for the description of polariton condensates. Our equations are shown to reduce to the Boltzmann equation in the limit of low polariton density. Monte Carlo simulations are performed to analyze the momentum distribution and the first and second order coherence when the particle density is varied across the condensation threshold.Comment: 10 pages, 7 figure

Asymptotic-Preserving Monte Carlo methods for transport equations in the diffusive limit

We develop a new Monte Carlo method that solves hyperbolic transport equations with stiff terms, characterized by a (small) scaling parameter. In particular, we focus on systems which lead to a reduced problem of parabolic type in the limit when the scaling parameter tends to zero. Classical Monte Carlo methods suffer of severe time step limitations in these situations, due to the fact that the characteristic speeds go to infinity in the diffusion limit. This makes the problem a real challenge, since the scaling parameter may differ by several orders of magnitude in the domain. To circumvent these time step limitations, we construct a new, asymptotic-preserving Monte Carlo method that is stable independently of the scaling parameter and degenerates to a standard probabilistic approach for solving the limiting equation in the diffusion limit. The method uses an implicit time discretization to formulate a modified equation in which the characteristic speeds do not grow indefinitely when the scaling factor tends to zero. The resulting modified equation can readily be discretized by a Monte Carlo scheme, in which the particles combine a finite propagation speed with a time-step dependent diffusion term. We show the performance of the method by comparing it with standard (deterministic) approaches in the literature