Étienne Polack

8

Documents

Researcher identifiers

Presentation

English
French

Publications

	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 Journal of Physical Chemistry Letters, 2023, 14 (43), pp.9720-9726. ⟨10.1021/acs.jpclett.3c02098⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles hal-01897263v1
	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 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
	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

	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