Related papers: MOLSCAT: a program for non-reactive quantum scatte…
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded…
For calculation of cross sections for collisional transitions between rotational levels in a molecule, a computer code, MOLSCAT has been developed by Hutson \& Green (1994). For the transitions between rotational levels in H$_2$CS due to…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
A computer program is presented which calculates the elastic and inelastic scattering in intermediate and high energy nuclear collisions. A coupled-channels method is used for Coulomb and nuclear excitations of E1, E2, E3, M1, and M2…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
Accurately modelling cold and ultracold reactive collisions occuring over deep potential wells, such as \ce{D+ + H2 -> H+ + HD}, requires the development of new theoretical and computational methodologies. One potentially useful framework…
We propose a hybrid quantum-classical algorithm for solving the time-independent Schr\"odinger equation for atomic and molecular collisions. The algorithm is based on the $S$-matrix version of the Kohn variational principle, which computes…
In systems of ultracold atoms, pairwise interactions are resonantly enhanced by the application of an oscillating magnetic field that is parallel to the spin-quantization axis of the atoms. The resonance occurs when the frequency of the…
We have generalized the BOUND and MOLSCAT packages to allow calculations in basis sets where the monomer Hamiltonians are off-diagonal and used the new capability to carry out bound-state and scattering calculations on 3He-NH and 4He-NH as…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
We present a new parton level Monte Carlo program for the calculation of jet cross sections in Deep Inelastic Scattering based on Born and next-to-leading order matrix elements. Using a class of invariant jet definition schemes, the program…
Multichannel quantum defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged…
This paper presents a new method, based on the well-known method of moments (MoM), for the numerical electromagnetic analysis of scattering and radiation from metallic or dielectric structures, or both structure types in the same…
ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with…
We have investigated plasma-surface interactions with molecular dynamics (MD) simulations. It, however, is high cost computation and is limited to simulations for materials of nanometer order. In order to overcome the limitation, a…
The Moliere theory of multiple Coulomb scattering is modified to take into account difference between scattering off atomic nuclei and electron. A simple analytical expression for angular distribution of charged particles passing through a…
We propose a new model suitable for a nonequilibrium molecular dynamics (MD) simulation of electrical conductors. The model consists of classical electrons and atoms. The atoms compose a lattice vibration system. The electrons are scattered…