Periodic electronic structure calculations with DFT (density functional theory) require FFTs. It's indeed the scaling bottleneck after the diagonilazation step, so there has been some work on parallel FFTs. https://link.springer.com/chapter/10.1007%2F978-3-540-92859-1_25 https://www.nersc.gov/assets/Events/AndrewCanningNERSCBrownbag.pdf https://www.sciencedirect.com/science/article/pii/S0010465519301213 Happy holidays, Murat ________________________________ From: [email protected] <[email protected]> on behalf of Habib, Salman <[email protected]> Sent: Friday, December 20, 2019 4:57 PM To: [email protected] <[email protected]> Subject: FFTs Hi Everyone, As a parting shot, is there any interest in parallel FFTs in applications of interest to CPS? There's a bunch of activity in this space and I am interested in collecting all possible use cases. Thanks! Salman _______________________________________________ cps-employees mailing list [email protected] https://lists.anl.gov/mailman/listinfo/cps-employees