Seminar on Numerical Analysis

Grassmann extrapolation of density matrices as a tool to accelerate Born-Oppenheimer molecular dynamics

by Federica Pes (Università di Pisa)

Aula Riunioni (Dipartimento di Matematica)

Aula Riunioni

Dipartimento di Matematica


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.