Access content directly

Étienne Polack

Researcher identifiers


[Home page]( "Étienne Polack's @ Hollved")
[Page d'accueil]( "Étienne Polack @ Hollved")


Image document

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⟩
Journal articles hal-03302511v2
Image document

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⟩
Journal articles hal-02519271v3
Image document

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
Journal of Chemical Physics, 2018, 149 (12), pp.124103. ⟨10.1063/1.5044541⟩
Journal articles hal-01897263v1
Image document

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 Wang
Journal of Computational Chemistry, 2016, 37 (5), pp.494-506. ⟨10.1002/jcc.24257⟩
Journal articles hal-01223008v1
Image document

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 Lipparini
Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3654-3661. ⟨10.1021/acs.jctc.6b00385⟩
Journal articles 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 Cancès
Journal of Chemical Theory and Computation, 2015, 11 (6), pp.2589-2599. ⟨10.1021/acs.jctc.5b00171⟩
Journal articles hal-01223161v1
Image document

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⟩
Book sections hal-03503612v1