Publications by authors named "Etienne Polack"

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A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born-Oppenheimer Molecular Dynamics.
Federica Pes, Étienne Polack, Patrizia Mazzeo, Geneviève Dusson, Benjamin Stamm

J Phys Chem Lett· November 2023

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Grassmann Extrapolation of Density Matrices for Born-Oppenheimer Molecular Dynamics.
Étienne Polack, Geneviève Dusson, Benjamin Stamm, Filippo Lipparini

J Chem Theory Comput· November 2021

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A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms.
Benjamin Stamm, Louis Lagardère, Étienne Polack, Yvon Maday, Jean-Philip Piquemal

J Chem Phys· September 2018

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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations.
Daniele Loco, Étienne Polack, Stefano Caprasecca, Louis Lagardère, Filippo Lipparini

J Chem Theory Comput· August 2016

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Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
Christophe Narth, Louis Lagardère, Étienne Polack, Nohad Gresh, Qiantao Wang

J Comput Chem· February 2016

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Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald.
Louis Lagardère, Filippo Lipparini, Étienne Polack, Benjamin Stamm, Éric Cancès

J Chem Theory Comput· June 2015

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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.
Louis Lagardère, Filippo Lipparini, Étienne Polack, Benjamin Stamm, Éric Cancès

J Chem Theory Comput· February 2014

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