Related papers: MOLSCAT: a program for non-reactive quantum scatte…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
We introduce a novel coupled-channels method for elastic three-body scattering in systems of identical bosonic alkali-metal atoms. The approach relies on the numerically exact two-body off-the-energy-shell transition matrix, constructed…
The $\alpha$ inelastic scattering on $^{16}$O is investigated with the coupled-channel calculation using the $\alpha$-nucleus coupled-channel potentials, which are microscopically derived by folding the the Melbourne $g$-matrix $NN$…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
We describe a method for obtaining the scattering matrix for nuclear or chemical reactions on a finite lattice. Aside from the preparation of the initial and final states as wave packets, the only other operation required is unitary time…
The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
A Multi-Channel Algebraic Scattering (MCAS) theory is presented with which the properties of a compound nucleus are found from a coupled-channel problem. The method defines both the bound states and resonances of the compound nucleus, even…
We present Python Quasi-classical atom-molecule scattering (PyQCAMS), a new Python package for atom-molecule scattering within the quasi-classical trajectory approach. The input consists of mass, collision energy, impact parameter, and…
Scattering resonances are an essential tool for controlling interactions of ultracold atoms and molecules. However, conventional Feshbach scattering resonances, which have been extensively studied in various platforms, are not expected to…
We present an in-depth study of the universal correlations of scattering-matrix entries required in the framework of non-stationary many-body scattering where the incoming states are localized wavepackets. Contrary to the stationary case…
DDSCAT 7.3 is an open-source Fortran-90 software package applying the discrete dipole approximation to calculate scattering and absorption of electromagnetic waves by targets with arbitrary geometries and complex refractive index. The…
The paper proposes a hybrid method for calculating scattering processes that combines the $J$-matrix method with exterior complex scaling as an absorbing boundary condition. It represents the wave function as a finite sum of oscillator…
Resonant lines are powerful probes of the interstellar and circumgalactic medium of galaxies. Their transfer in gas being a complex process, the interpretation of their observational signatures, either in absorption or in emission, is often…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly…
A new method is proposed for fitting non-relativistic binary-scattering data and for extracting the parameters of possible quantum resonances in the compound system that is formed during the collision. The method combines the well-known…
The article discusses how the pattern of elastic scattering of an electron on a pair of identical atomic spheres will look if we abandon the standard in the molecular physics assumption that, outside the molecular sphere, in the external…