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Number of documents

6

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Journal articles5 documents

  • Etienne Polack, Geneviève Dusson, Benjamin Stamm, Filippo Lipparini. Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics. Journal of Chemical Theory and Computation, American Chemical Society, 2021, ⟨10.1021/acs.jctc.1c00751⟩. ⟨hal-03302511v2⟩
  • E. Polack, A. Mikhalev, Geneviève Dusson, B. Stamm, F. Lipparini. An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries. Molecular Physics, Taylor & Francis, 2020, 118 (19-20), pp.e1779834. ⟨10.1080/00268976.2020.1779834⟩. ⟨hal-02519271v3⟩
  • Christophe Narth, Louis Lagardère, Etienne Polack, Nohad Gresh, Qiantao Wang, et al.. Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles. Journal of Computational Chemistry, Wiley, 2016, 37 (5), pp.494-506. ⟨10.1002/jcc.24257⟩. ⟨hal-01223008⟩
  • Daniele Loco, Etienne Polack, Stefano Caprasecca, Louis Lagardère, Filippo Lipparini, et al.. A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (8), pp.3654-3661. ⟨10.1021/acs.jctc.6b00385⟩. ⟨hal-02126716⟩
  • Louis Lagardere, Filippo Lipparini, Etienne Polack, Benjamin Stamm, Eric Cancès, et al.. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (6), pp.2589-2599. ⟨10.1021/acs.jctc.5b00171⟩. ⟨hal-01223161⟩

Preprints, Working Papers, ...1 document

  • Etienne Polack, Yvon Maday, Andreas Savin. FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonianś. 2021. ⟨hal-03503612⟩