Étienne Polack

Identifiants chercheurs

IdHAL :

polack

ORCID :

0000-0003-0543-2008

IdRef :

26424818X

arXiv :

polack_e_1

Présentation

Page d'accueil

Publications

Article dans une revue (7)

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 Stammet al. Journal of Physical Chemistry Letters, 2023, 14 (43), pp.9720-9726. ⟨10.1021/acs.jpclett.3c02098⟩ Article dans une revue hal-04161077v1
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics Etienne Polack,Geneviève Dusson,Benjamin Stamm,Filippo Lipparini Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.1c00751⟩ Article dans une revue hal-03302511v2
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries E. Polack,A. Mikhalev,Geneviève Dusson,B. Stamm,F. Lipparini Molecular Physics, 2020, 118 (19-20), pp.e1779834. ⟨10.1080/00268976.2020.1779834⟩ Article dans une revue hal-02519271v3
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms Benjamin Stamm,Louis Lagardere,Etienne Polack,Yvon Maday,Jean-Philip Piquemal The Journal of Chemical Physics, 2018, 149 (12), pp.124103. ⟨10.1063/1.5044541⟩ Article dans une revue hal-01897263v1
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,Etienne Polack,Nohad Gresh,Qiantao Wanget al. Journal of Computational Chemistry, 2016, 37 (5), pp.494-506. ⟨10.1002/jcc.24257⟩ Article dans une revue hal-01223008v1
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations Daniele Loco,Etienne Polack,Stefano Caprasecca,Louis Lagardère,Filippo Lippariniet al. Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3654-3661. ⟨10.1021/acs.jctc.6b00385⟩ Article dans une revue hal-02126716v1
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald Louis Lagardere,Filippo Lipparini,Etienne Polack,Benjamin Stamm,Eric Cancèset al. Journal of Chemical Theory and Computation, 2015, 11 (6), pp.2589-2599. ⟨10.1021/acs.jctc.5b00171⟩ Article dans une revue hal-01223161v1

Chapitre d'ouvrage (1)

FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians Étienne Polack,Yvon Maday,Andreas Savin Density Functionals for Many-Particle Systems, 41, WORLD SCIENTIFIC, pp.345-370, 2023, Lecture Notes Series, Institute for Mathematical Sciences, National University of Singapore, ⟨10.1142/9789811272158_0013⟩ Chapitre d'ouvrage hal-03503612v1

Pré-publication, Document de travail (2)

Reproducible container solutions for codes and workflows in materials science Dylan Bissuel,Léo Orveillon,Benjamin Arrondeau,Paulo Almeida de Mendonça,Irina Piazzaet al. 2025 Pré-publication, Document de travail hal-05430774v1
Numerical computation of the density of states of aperiodic multiscale Schrödinger operators Eric Cancès,Daniel Massatt,Long Meng,Étienne Polack,Xue Quan 2025 Pré-publication, Document de travail hal-05421358v1