Étienne Polack

Étienne Polack
École des Ponts ParisTech · Department of Mathematics

Doctor of Philosophy

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11
Publications
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232
Citations

Publications

Publications (11)
Preprint
Full-text available
The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one model system, and use a greedy extrapolation method to correct the results of the model systems. Evidently, there...
Article
Full-text available
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...
Preprint
Full-text available
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...
Article
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimisations. While many efficient strategies exist to provide a good guess for the self-consistent field procedure, little is known on how to efficiently...
Preprint
Full-text available
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient strategies exist to provide a good guess for the self-consistent field procedure, which is usually the main computation...
Preprint
Full-text available
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 under periodic boundary conditions. The emphasis is put on the expressions of the so-called self parts of the \Ewald\, summation where different expressions can be found...
Article
Full-text available
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 under periodic boundary conditions. The emphasis is put on the expressions of the so-called self parts of the Ewald summation where different expressions can be found in...
Article
In this article, a numerical method to compute the electrostatic interaction energy and forces between many dielectric particles is presented. The computational method is based on a Galerkin approximation of an integral equation formulation, which is sufficiently general, as it is able to treat systems embedded in a homogeneous dielectric medium co...
Article
A fully polarizable implementation of the hybrid Quantum Mechanics/Molecular Mechanics approach is presented, where the classical environment is described through the AMOEBA polarizable force field. A variational formalism, offering a self-consistent relaxation of both the MM induced dipoles and the QM electronic density is used for ground state en...
Article
We propose a general coupling of the Smooth Particle Mesh Ewald (SPME) approach for distributed multipoles to a short-range charge penetration correction modifying to the charge-charge, charge-dipole and charge-quadrupole levels. Such an approach significantly improves electrostatics when compared to ab initio values and has been calibrated on Symm...
Article
In this paper, we present a scalable and efficient implementation of dipole-based polarizable force fields for molecular dynamics (MD) simulations with periodic boundary conditions. The Smooth Particle-Mesh Ewald technique is combined with two optimal iterative strategies, namely, a preconditioned conjugate gradient solver and a Jacobi solver in co...

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