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Loewdin orthonormalization of distributed tall-skinny matrix using Schulz iteration
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Loewdin orthonormalization for tall-skinny matrices on multi-GPU systems.This is a proxy-app for wavefunction based DFT solvers.
- 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)
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.