Title: Grassmann extrapolation of density matrices as a tool to accelerate Born-Oppenheimer molecular dynamics, Speaker(s): Federica Pes, Università di Pisa, Date and time: 19 May 2023, 15:00 (Europe/Rome), Lecture series: Seminar on Numerical Analysis, Venue: Dipartimento di Matematica (Aula Riunioni).

You can access the full event here: https://events.dm.unipi.it/e/192

Abstract --------

Born-Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory (DFT) BOMD calculation is the solution to the DFT nonlinear equations that requires an iterative procedure that starts from a guess for the density matrix. To speed up such calculations, various extrapolation strategies have been developed to use densities available at previous simulation steps as a guess for the iterative procedure. However, density matrices belong in a Grassmann manifold, which is not a vector space. Therefore the linear extrapolation is performed in a tangent space of the manifold, thanks to a locally bijective map between the manifold and its tangent space.In this contribution, we introduce an approximately time reversible approach to extrapolate density matrices. Some numerical experiments show optimal performance, compared to the state of the art.

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