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Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics

Abstract : Born-Oppenheimer Molecular Dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory bomd calculation is the solution to the Kohn-Sham (KS) equations, that requires an iterative procedure that starts from a guess for the density matrix. Converged densities from previous points in the trajectory can be used to extrapolate a new guess, however, the non-linear constraint that an idempotent density needs to satisfy make the direct use of standard linear extrapolation techniques not possible. In this contribution, we introduce a locally bijective map between the manifold where the density is defined and its tangent space, so that linear extrapolation can be performed in a vector space while, at the same time, retaining the correct physical properties of the extrapolated density using molecular descriptors. We apply the method to real-life, multiscale polarizable QM/MM.
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Contributor : Geneviève Dusson Connect in order to contact the contributor
Submitted on : Monday, September 20, 2021 - 11:04:49 AM
Last modification on : Wednesday, November 23, 2022 - 10:16:08 AM


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Etienne Polack, Geneviève Dusson, Benjamin Stamm, Filippo Lipparini. Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics. Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.1c00751⟩. ⟨hal-03302511v2⟩



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