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Joseba Alberdi-Rodriguez edited Parallelization.tex
over 9 years ago
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Joseba, Micael, Xavier
In order to numerically calculate physical observables we need to discretise
the problem. To this end, we use a
grid mesh representation (e.g. which changes the charge
density and the electrostatic potential to discrete
functions) functions), with values defined
over a finite number of points distributed over a
grid. mesh. Real-space
grid mesh approach is really efficient in terms of performance. {\sc Octopus} has shown a high performance in current architectures \cite{Alberdi_2014}, not only because of the
grid-partitioning mesh-partitioning but also because of other kind of parallelizations.
One natural way of parallelization is the state parallelization. Indeed, every state (or wavefunction) of the system is represented over a discrete mesh, being each state independent of the others.
%This, allows a natural way of parallelization.