Al-Refaie, AF;
Tennyson, J;
(2017)
A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI.
Computer Physics Communications
, 221
pp. 53-62.
10.1016/j.cpc.2017.07.023.
Preview |
Text
1709.03005v1.pdf - Accepted Version Download (423kB) | Preview |
Abstract
Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron – molecule collision calculations. Tennyson (1996) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionization and positron–molecule collisions.
| Type: | Article |
|---|---|
| Title: | A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cpc.2017.07.023 |
| Publisher version: | https://doi.org/10.1016/j.cpc.2017.07.023 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Technology, Physical Sciences, Computer Science, Interdisciplinary Applications, Physics, Mathematical, Computer Science, Physics, Electron-Molecule Scattering, Photoionization, Rydberg States, Slater's Rules, Hamiltonian Construction, Diagonalization, R-Matrix, Dissociative Excitation, Intermediate Energies, Impact Excitation, Scattering, Water |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10054331 |
Archive Staff Only
 |
View Item |
