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The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change…
We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…
We present a new method to couple the Direct Simulation Monte Carlo (DSMC) algorithm with molecular dynamics (MD). The coupling approach generalizes prior coupling methods using a cell-based decision. The approach is supported by a lifting…
In the present work, we present a novel numerical algorithm to couple the Direct Simulation Monte Carlo method (DSMC) for the solution of the Boltzmann equation with a finite volume like method for the solution of the Euler equations.…
We present a novel Exchange Monte Carlo (EMC) method designed for application in continuous-space Path Integral Monte Carlo (PIMC) simulations at finite temperature. Traditional PIMC methods for bosonic systems suffer from long…
This manuscript derives adjoint equations for the numerical solution of the spatially inhomogeneous Boltzmann equation using Direct Simulation Monte Carlo (DSMC). The formulation accounts for spatial transport and a range of boundary…
Electromagnetic interactions of protons and alpha particles are modeled in a form that is suitable for Monte Carlo simulation of the transport of charged particles. The differential cross section (DCS) for elastic collisions with neutral…
In the context of the validation of PICLas, a kinetic particle suite for the simulation of rarefied, non-equilibrium plasma flows, the biased hypersonic nitrogen flow around a blunted cone was simulated with the Direct Simulation Monte…
We present a Direct Simulation Monte Carlo (DSMC) method for the spatially homogeneous multispecies Landau-Fokker-Planck equation. The scheme is derived from a first-order approximation of the multispecies Boltzmann operator in the grazing…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
Cold molecules are important for many applications, from fundamental precision measurements, quantum information processing, quantum-controlled chemistry, to understanding the cold interstellar medium. Molecular ions are known to be cooled…
We develop an online optimisation algorithm for in situ calibration of collision models in simulations of rarefied gas flows. The online optimised collision models are able to achieve similar accuracy to Direct Molecular Simulation (DMS) at…
The Kinetic-Diffusion Monte Carlo (KDMC) method is a powerful tool for simulating neutral particles in fusion reactors. It is a hybrid fluid-kinetic method that is significantly faster than pure kinetic methods at the cost of a small bias…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
This paper presents a perspective in which Direct Simulation Monte Carlo (DSMC) is viewed not in its traditional role as an algorithm for solving the Boltzmann equation but as a numerical method for statistical mechanics. First, analytical…
Boson lattices are theoretically well described by the Hubbard model. The basic model and its variants can be effectively simulated using Monte Carlo techniques. We describe two newly developed approaches, the Stochastic Series Expansion…
An accurate algorithm is proposed to improve the prediction of a particle in collision with a moving wall within the direct simulation Monte Carlo (DSMC) framework for the simulation of unsteady rarefied flows. This algorithm is able to…
Neutrino Direct Simulation Monte Carlo ($\nu$DSMC) is a Monte Carlo method for solving the neutrino Boltzmann equation in the early Universe, designed to track the evolution of cosmic neutrinos across a wide range of cosmological scenarios.…
This paper introduces a new asymptotic-preserving Monte Carlo (APMC) method for simulating multi-species gas flows. This method decomposes the collision operator of the traditional APMC methods into macro and micro collision parts: the…
We carry out highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) simulations to directly estimate the free energy of various warm dense matter systems including the uniform electron gas and hydrogen without any nodal…