ParrLO

Loewdin orthonormalization for tall-skinny matrices on multi-GPU systems. This is a proxy-app for wavefunction based DFT solvers.

Authors

• Luigi Capone (caponel@ornl.gov)
• Bruno Turcksin (bt2@ornl.gov)
• Massimiliano Lupo Pasini (lupopasinim@ornl.gov)
• Wenjun Ge (gew1@ornl.gov)
• Jean-Luc Fattebert (fattebertj@ornl.gov)

Reference:

Massimiliano Lupo Pasini, Bruno Turcksin, Wenjun Ge, Jean-Luc Fattebert, "A parallel strategy for density functional theory computations on accelerated nodes", Parallel Computing, Volume 100, 2020, 102703, https://doi.org/10.1016/j.parco.2020.102703.