Related papers: MOLSCAT: a program for non-reactive quantum scatte…
The problem of electron-proton scattering is handed over both the elastic and inelastic scattering. Two models are presented in this sense. The first, depends on the multi photon exchange ladder diagram, where the transition matrix is…
A new version of the R-matrix Floquet theory for laser-assisted electron-atom scattering is presented. The theory is non-perturbative and applicable to a non-relativistic many-electron atom or ion in a homogeneous linearly polarized field.…
Scattering resonances due to the dipole-dipole interaction between ultracold molecules, induced by static or microwave fields, are studied theoretically. We develop a method for coupled-channel calculations that can efficiently impose many…
The no-core shell model (NCSM) is an \textit{ab initio} method that solves the nuclear many-body problem by expanding the many-particle wave function into a (typically) harmonic oscillator basis and minimizing the energy to obtain the…
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to…
In electromagnetism, acoustics, and quantum mechanics, scattering problems can routinely be solved numerically by virtue of perfectly matched layers (PMLs) at simulation domain boundaries. Unfortunately, the same has not been possible for…
The scattering equation formalism is a general framework for calculation of amplitudes in theories of massless particles. We provide a detailed introduction to the 4D scattering equation framework accessible to non-experts, outline current…
In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…
Plasma-neutral interactions, including reactive kinetics, are often either studied in 0D using ODE based descriptions, or in multi-dimensional fluid or particle based plasma codes. The latter case involves a complex assembly of procedures…
We present a time-dependent quantum algorithm for nuclear inelastic scattering in the time-dependent basis function on qubits approach. This algorithm aims to quantum simulate a subset of the nuclear inelastic scattering problems that are…
The simulation of supersonic or hypersonic flows often suffers from numerical shock instabilities if the flow field contains strong shocks, limiting the further application of shock-capturing schemes. In this paper, we develop the unified…
A multi-channel algebraic scattering (MCAS) method has been used to solve coupled sets of Lippmann-Schwinger equations for $\alpha$+nucleus systems to find spectra of the compound systems. Low energy spectra for ${}^{12}$C, ${}^{16}$O, and…
Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of…
We consider the simulation of electromagnetic scattering by single and multiple isotropic homogeneous dielectric particles using boundary integral equations. Galerkin discretizations of the classical Poggio-Miller-Chang-Harrington-Wu-Tsai…
Two methodological troubles of the quantum theory of collisions are considered. The first is the undesirable interference of the incident and scattered waves in the stationary approach to scattering. The second concerns the nonstationary…
We present a comparative assessment of the features of inelastic atom-surface scattering spectra that are produced by several different forms of linear and nonlinear phonon coupling to the projectile atom. Starting from a simple theoretical…
MolProphecy is a human-in-the-loop (HITL) multi-modal framework designed to integrate chemists' domain knowledge into molecular property prediction models. While molecular pre-trained models have enabled significant gains in predictive…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…
We consider two quantum coherent conductors interacting weakly via long range Coulomb forces. We describe the interaction in terms of two-particle collisions described by a two-particle scattering matrix. As an example we determine the…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…