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Here we present the derivation, description and results of a Monte Carlo-based algorithm for simulating inelastic scattering of photo-electrons when passing through some scattering medium, such as a gas atmosphere or a solid material. The…
The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…
The Short-Time approximation is a method introduced to evaluate electroweak nuclear response for systems with $A\geq12$, extending the reach of first-principle many-body Quantum Monte Carlo calculations. Using realistic two- and three-body…
Quasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. Here, by simulating the infrared…
In low energy atom-surface scattering, it is possible for the atom to be reflected in a region of attractive potential with no classical turning point. This phenomenon has come to be known as quantum reflection and it can reduce the…
A new formulation of potential scattering in quantum mechanics is developed using a close structural analogy between partial waves and the classical dynamics of many non-interacting fields. Using a canonical formalism we find non-linear…
We develop a statistical theory that describes quantum-mechanical scattering of a particle by a cavity when the geometry is such that the classical dynamics is chaotic. This picture is relevant to a variety of physical systems, ranging from…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
We present a detailed study of scattering by an amplitude-modulated potential barrier using three distinct physical frameworks: quantum, classical, and semiclassical. Classical physics gives bounds on the energy and momentum of the…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
Somewhat surprisingly, quantum features can be extracted from a classical bath. For this, we discuss a sample of three-level atoms in ladder configuration interacting only via the surrounding bath, and show that the fluorescence light…
Antisymmetrized molecular dynamics (AMD) with quantum branching processes is reformulated so that it can be applicable to the collisions of heavy nuclei such as Au + Au multifragmentation reactions. The quantum branching process due to the…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
A fascinating aspect of Rydberg atoms is their ability to form huge but very weakly bound molecules with a ground state atom, only held together by a scattering process between the latter and the Rydberg electron. Beyond the usual way of…
Selected results of a classical simulation of N bodies in strong interaction are presented. The static properties of such classical systems are qualitatively similar to the known properties of atomic nuclei. The simulations of collisions…
Few of the known quantum algorithms can be reliably executed on a quantum computer. Therefore, as an extension, we propose a Parallel Quantum Hough transform (PQHT) algorithm that we execute on a quantum computer. We give its implementation…
We show the transition from a fully quantized interaction to a semiclassical one in entangled small number quantum systems using the quantum trajectories approach. In particular, we simulate the microwave Ramsey zones used in Rydberg atom…
Scatterings, particularly those involving resonances, and other elementary processes do not happen instantaneously. In the context of semiclassical nuclear reaction simulations, we consider delays associated with an interaction for incident…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…