Massive parallelization

I have worked in the parallelization of electronic structure calculations on supercomputing platforms, in particular of the real-time TDDFT approach. The resulting implementation can scale to 100,000 cores.


  • P. García-Risueño, J. Alberdi-Rodriguez, M. J. T. Oliveira, X. Andrade, M. Pippig , J. Muguerza, A. Arruabarrena, and A. Rubio, A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations, Journal of Computational Chemistry, in press (2013). arXiv:1211.2092
  • X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques, Time-dependent density-functional theory in massively parallel computer architectures: the octopus project, Journal of Physics: Condensed Matter, 24 233202 (2012).

Other publications

Image: Argonne National Laboratory / CC BY-NC-SA 2.0