Conferencia: Large scale computations and computer requirements for WIEN2k
Data: 27.03.2006 Horario: de 11:00 a 13:00h
Organiza: CESGA
Colabora: USC
Lugar: Centro de Supercomputación de Galicia, Avda. de Vigo, s/n (Campus Sur) - Santiago de Compostela
Contacto:aplicacions
WIEN2k is a widely used application in materials science and allows to compute the electronic structure of solids on the basis of quantum mechanics and density functional theory. It uses augmented plane waves as basis set and the equations lead to a large eigenvalue problem, which must be solved self-conistently. A realistic simulation of modern materials may require large system sizes (typically, matrices range from a trivial size of 5000x5000 up to 50000x50000 depending on the specific problem) and thus significant computetational power. A grid environment can provide a proper platform but must deal with the complexity of an application like WIEN2k. The newly developed W2GRID attempts to provide the necessary middleware with a specific functionality for WIEN2k.
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