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Atomic and Molecular Physics - Ongoing Research

The PRMAT code is being extended to include relativistic effects (the Breit-Pauli Hamiltonian). Computationally the immediate parallel requirements for many-electron systems are a greater understanding of how to control thread memory/cpu placing on a multi-MCM LPAR (ie the OpenMP equivalent of MP_TASK_AFFINITY=MCM).
The CI non-relativistic PRMAT code has been used in studies of correlation effects in low-energy e-O scattering (important in atmospheric physics) and will be important for other open-shell first-row atoms (Plummer and Noble 2004). Also fully ab-initio laser-atom (molecule?) calculations using R-Matrix Floquet theory.
The direct simulation method for atoms/molecules in laser fields has been/is being extended to more general laser-matter interactions by Daniel Dundas (J Phys B 37 (2004) 2883) by the incorporation of density functional theory.

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