Related papers: MOLSCAT: a program for non-reactive quantum scatte…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
Results for elastic atom-atom scattering are obtained as a first practical application of RmatReact, a new code for generating high-accuracy scattering observables from potential energy curves. RmatReact has been created in response to new…
Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the…
In scattering experiments, physicists observe so-called resonances as peaks at certain energy values in the measured scattering cross sections per solid angle. These peaks are usually associate with certain scattering processes, e.g.,…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
Nuclear scattering events with large momentum transfer in atomic, molecular, or solid-state systems may result in electronic excitations. In the context of atomic scattering by dark matter (DM), this is known as the Migdal effect, but the…
This program can be used to simulate polarised nucleon - nucleon collisions at high energies. Spins of colliding particles are taken into account. The program allows to calculate cross sections for various processes.
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
An algorithm for sequential calculation of non-isotropic matrix elements of the collision integral which are necessary for the solution of the non-linear Boltzmann equation by moment method is proposed. Isotropic matrix elements that we…
Molecular simulation technologies have afforded researchers a unique look into the nanoscale interactions driving physical processes. However, a limitation for molecular dynamics (MD) simulations is that they must be performed on…
We present a semiclassical S-matrix study of inelastic collinear electron-hydrogen scattering. A simple way to extract all necessary information from the deflection function alone without having to compute the stability matrix is described.…
The multi-channel Coulomb scattering problem in the adiabatic representation is considered. The non-adiabatic coupling matrix is assumed to have a non-zero asymptotic behavior at large internuclear separations. The asymptotic solutions at…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
We briefly describe a new general algorithm for carrying out QCD calculations to next-to-leading order in perturbation theory. The algorithm can be used for computing arbitrary jet cross sections in arbitrary processes and can be…
Over the last decade, the Lattice Boltzmann method has found major scope for the simulation of a large spectrum of problems in soft matter, from multiphase and multi-component microfluidic flows, to foams, emulsions, colloidal flows, to…
Whereas collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum state-resolved bimolecular cross…
DDscat.C++ 7.3.0 is a freely available open-source C++ software package applying the "discrete dipole approximation" (DDA) to calculate scattering and absorption of electromagnetic waves by targets with arbitrary geometries and a complex…
Computational tools for characterizing electromagnetic scattering from objects with uncertain shapes are needed in various applications ranging from remote sensing at microwave frequencies to Raman spectroscopy at optical frequencies.…
We study polar molecule scattering in quasi-one-dimensional geometries. Elastic and reactive collision rates are computed as a function of collision energy and electric dipole moment for different confinement strengths. The numerical…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…