A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

作者：Al Refaie Ahmed F; Tennyson Jonathan^*

来源：Computer Physics Communications, 2017, 221: 53-62.

DOI：10.1016/j.cpc.2017.07.023

• Electron-molecule scattering
• Photoionization
• Rydberg states
• Slater's rules
• Hamiltonian construction
• Diagonalization

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.

• 出版日期2017-12