Related papers: Extension of the simulation code ACAT to treat rea…
This study focuses on an extended model of a standard cellular automaton (CA) that includes an extra index consisting of a radius that defines a perception area for each cell in addition to the radius defined by the CA rule. Extended…
Further advancement of quantum computing (QC) is contingent on enabling many-body models that avoid deep circuits and excessive use of CNOT gates. To this end, we develop a QC approach employing finite-order connected moment expansions…
Multiple relaxation channels often arise in the dynamics of liquids where the momentum current associated to the particle-conservation law splits into distinct contributions. Examples are strongly confined liquids for which the currents in…
Approximate Bayes Computations (ABC) are used for parameter inference when the likelihood function of the model is expensive to evaluate but relatively cheap to sample from. In particle ABC, an ensemble of particles in the product space of…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
EMMA is a cosmological simulation code aimed at investigating the reionization epoch. It handles simultaneously collisionless and gas dynamics, as well as radiative transfer physics using a moment-based description with the M1…
Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We present a novel neural network architecture, MDtrajNet, and a…
A Monte Carlo code, known as AASI, is developed for simulating energy spectra in alpha spectrometry. The code documented here is a comprehensive package where all the major processes affecting the spectrum are included. A unique feature of…
Number-conserving cellular automata are discrete dynamical systems that simulate interacting particles like e.g. grains of sand. In an earlier paper, I had already derived a uniform construction for all transition rules of one-dimensional…
Molecular dynamics (MD) simulations of the zeta potential are so poor that it has become common to term their predictions 'apparent'. Here we demonstrate how zeta potentials that agree with measured values can be calculated by: (1)…
The Cellular Automaton (CA) modeling and simulation of solid dynamics is a long-standing difficult problem. In this paper we present a new two-dimensional CA model for solid dynamics. In this model the solid body is represented by a set of…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…
The Sudden Approximation (SA) for scattering of atoms from surfaces is generalized to allow for double collision events and scattering from time-dependent quantum liquid surfaces. The resulting new schemes retain the simplicity of the…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Particle in cell simulations are widely used in most fields of physics to investigate known and new phenomena which cannot be directly observed or measured yet. However, the computational and time resources needed for PICs make them…
Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
Quantum mechanics based ab-initio molecular dynamics (MD) simulation schemes offer an accurate and direct means to monitor the time-evolution of materials. Nevertheless, the expensive and repetitive energy and force computations required in…
A new formalism and computer code, ASTRA (AttoSecond TRAnsitions), has been developed to treat the interactions of short, intense radiation with molecules. The formalism makes extensive use of transition density matrices, computed using a…