17 citations · 121 across the 30 of their papers we have counts for
4 papers · 1 filter
A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics
Federica Pes, Ètienne Polack, Patrizia Mazzeo +3
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Bo…
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
Etienne Polack, Geneviève Dusson, Benjamin Stamm +1
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-Sh…
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
E. Polack, A. Mikhalev, Geneviève Dusson +2
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulatio…
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
Benjamin Stamm, Louis Lagardère, Étienne Polack +2
In this work, we provide the mathematical elements we think essential for a proper understanding of the calculus of the electrostatic energy of point-multipoles of arbitrary order…