PAMOP: Petascale Atomic, Molecular and Optical Collision Calculations

TL;DR

This paper discusses the use of petascale supercomputers to perform large-scale atomic, molecular, and optical collision calculations using advanced quantum mechanical methods, demonstrating high-performance parallel computing techniques.

Contribution

It introduces a parallel implementation of R-matrix based methods for atomic collision calculations on petascale architectures, enabling large and complex simulations.

Findings

Successful large-scale calculations on petascale systems

Good agreement with experimental data from synchrotron facilities

Efficient parallelization of R-matrix computational methods

Abstract

Petaflop architectures are currently being utilized efficiently to perform large scale computations in Atomic, Molecular and Optical Collisions. We solve the Schr\"odinger or Dirac equation for the appropriate collision problem using the R-matrix or R-matrix with pseudo-states approach. We briefly outline the parallel methodology used and implemented for the current suite of Breit-Pauli and DARC codes. In this report, various examples are shown from our theoretical results compared with experimental results obtained from Synchrotron Radiation facilities where the Cray architecture at HLRS is playing an integral part in our computational projects.