Electronic structure on graphics processing units (GPUs)

I developed an approach to perform DFT calculations efficiently using GPUs. The code, based on a real-space discretization, is one of the fastest DFT implementations available.


  • X. Andrade and A. Aspuru-Guzik, Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods, Journal of Chemical Theory and Computation, 9 4360–4373 (2013).
  • 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).

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