Related papers: Particle-based modeling of oxygen discharges
We introduce a particle-number reprojection method in the shell model Monte Carlo that enables the calculation of observables for a series of nuclei using a Monte Carlo sampling for a single nucleus. The method is used to calculate nuclear…
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration…
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a…
Many problems in materials science and biology involve particles interacting with strong, short-ranged bonds, that can break and form on experimental timescales. Treating such bonds as constraints can significantly speed up sampling their…
We describe here a model for inelastic collisions for electronic excitation and deexcitation processes in a general, multifluid plasma. The model is derived from kinetic theory, and applicable to any mixture and mass ratio. The principle of…
Releasing capsules are widely employed in biomedical applications as smart carriers of therapeutic agents, including drugs and bioactive compounds. Such delivery vehicles typically consist of a loaded core, enclosed by one or multiple…
A mean-field model to describe electron transfer processes in ion-molecule collisions at the $\hbar =0$ level is presented and applied to collisions involving water and ammonia molecules. Multicenter model potentials account for the…
The implementation and reliability of a quadratic diffusion Monte Carlo method for the study of ground-state properties of atoms are discussed. We show in the simple yet non-trivial calculation of the binding energy of the Li atom that the…
We present the Multi-Particle-Collision (MPC) dynamics approach to simulate properties of low-dimensional systems. In particular, we illustrate the method for a simple model: a one-dimensional gas of point particles interacting through…
A physical and numerical model of the Townsend discharge in molecular hydrogen and deuterium has been developed to meet the needs of designing a plasma-based switching device for power grid application. The model allows to predict the…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…
Monte Carlo simulation is an essential component of experimental particle physics in all the phases of its life-cycle: the investigation of the physics reach of detector concepts, the design of facilities and detectors, the development and…
We report the existence of an enhanced operating regime for a high-frequency, low-pressure capacitively coupled plasma (CCP) discharge in the presence of a weak magnetic field applied parallel to the electrodes. Our PIC-MCC simulations show…
In this paper we present a three-dimensional numerical model for the radio emission of Magnetic Chemically Peculiar stars, on the hypothesis that energetic electrons emit by the gyrosynchrotron mechanism. For this class of radio stars,…
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called dipole-bound anions. Because long-range correlation effects…
The charge of microparticles immersed in the dc discharge of the Plasmakristall-4 experimental facility has been estimated using the particle velocities from experiments performed on Earth and under microgravity conditions on the…
In high dimensions, reflective Hamiltonian Monte Carlo with inexact reflections exhibits slow mixing when the particle ensemble is initialised from a Dirac delta distribution and the uniform distribution is targeted. By quantifying the…
Analytical model for impedance of oxygen transport in the gas--diffusion layer (GDL) and cathode channel of a PEM fuel cell is developed. The model is based on transient oxygen mass conservation equations coupled to the proton current…