Related papers: PAMOP: Petascale Atomic, Molecular and Optical Col…
Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schroedinger or Dirac equation for the appropriate collision problem using the…
Our computation effort is primarily concentrated on support of current and future measurements being carried out at various synchrotron radiation facilities around the globe, and photodissociation computations for astrophysical…
An extended version of the R-matrix methodology is presented for calculation of radiative parameters for improved plasma opacities. Contrast and comparisons with existing methods primarily relying on the Distorted Wave (DW) approximation…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron -- molecule collision calculations. Tennyson (J Phys B, 29 (1996) 1817) implemented a novel algorithm for Hamiltonian…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
The development of accurate and fast numerical schemes for the five fold Boltzmann collision integral represents a challenging problem in scientific computing. For a particular class of interactions, including the so-called hard spheres…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We present our experience of porting the code used in the wave-packet convergent-close-coupling (WP-CCC) approach to run on NVIDIA V100 and AMD MI250X GPUs. The WP-CCC approach is a method used in the field of ion-atom collision physics to…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
A new generation of laser wakefield accelerators, supported by the extreme accelerating fields generated in the interaction of PW-Class lasers and underdense targets, promises the production of high quality electron beams in short distances…
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…
We propose an algorithm, deployable on a highly-parallelized graph computing architecture, to perform rapid reconstruction of charged-particle trajectories in the high energy collisions at the Large Hadron Collider and future colliders. We…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Integrated photonics computing has emerged as a promising approach to overcome the limitations of electronic processors in the post-Moore era, capitalizing on the superiority of photonic systems. However, present integrated photonics…
Particle tracking in large-scale numerical simulations of turbulent flows presents one of the major bottlenecks in parallel performance and scaling efficiency. Here, we describe a particle tracking algorithm for large-scale parallel…
A binary-pairing Monte Carlo collision method is presented here for screened Coulomb collisions in plasmas that is valid in the weakly and moderately coupled regimes. The method models the Fokker-Planck collision operator with first order…
A computer code for quasiparticle random phase approximation-QRPA and projected quasiparticle random phase approximation-PQRPA models of nuclear structure is explained in details. An important application of the code consists in evaluating…