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.

Happy holidays,

Murat

From: cps-employees-bounces@lists.anl.gov <cps-employees-bounces@lists.anl.gov> on behalf of Habib, Salman <habib@anl.gov>
Sent: Friday, December 20, 2019 4:57 PM
To: cps-all@anl.gov <cps-all@anl.gov>
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

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