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Étienne Polack
Étienne Polack
CERMICS – Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique
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A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, É Polack, S Caprasecca, L Lagardère, F Lipparini, JP Piquemal, ...
Journal of chemical theory and computation 12 (8), 3654-3661, 2016
1722016
Scalable evaluation of polarization energy and associated forces in polarizable molecular dynamics: II. Toward massively parallel computations using smooth particle mesh Ewald
L Lagardere, F Lipparini, É Polack, B Stamm, E Cancès, M Schnieders, ...
Journal of chemical theory and computation 11 (6), 2589-2599, 2015
572015
An integral equation approach to calculate electrostatic interactions in many-body dielectric systems
EB Lindgren, AJ Stace, E Polack, Y Maday, B Stamm, E Besley
Journal of Computational Physics 371, 712-731, 2018
422018
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short‐range penetration correction up to quadrupoles
C Narth, L Lagardère, É Polack, N Gresh, Q Wang, DR Bell, JA Rackers, ...
Journal of computational chemistry 37 (5), 494-506, 2016
352016
Grassmann extrapolation of density matrices for Born–Oppenheimer molecular dynamics
E Polack, G Dusson, B Stamm, F Lipparini
Journal of Chemical Theory and Computation 17 (11), 6965-6973, 2021
152021
An approximation strategy to compute accurate initial density matrices for repeated self-consistent field calculations at different geometries
É Polack, A Mikhalev, G Dusson, B Stamm, F Lipparini
Molecular Physics 118 (19-20), e1779834, 2020
132020
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
B Stamm, L Lagardère, É Polack, Y Maday, JP Piquemal
The Journal of Chemical Physics 149 (12), 2018
122018
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Towards Massively Parallel Computations using Smooth Particle Mesh Ewald
L Lagardère, F Lipparini, É Polack, B Stamm, É Cancès, M Schnieders, ...
Journal of chemical theory and computation 10 (4), 1638, 2014
42014
A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics
F Pes, É Polack, P Mazzeo, G Dusson, B Stamm, F Lipparini
The Journal of Physical Chemistry Letters 14 (43), 9720-9726, 2023
22023
FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians
É Polack, Y Maday, A Savin
DENSITY FUNCTIONALS FOR MANY-PARTICLE SYSTEMS: Mathematical Theory and …, 2023
2023
Development of efficient multiscale methods and extrapolation techniques for multiphysics molecular chemistry
E Polack
Sorbonne université, 2022
2022
Scalable polarizable molecular dynamics using Tinker-HP
L Lagardere, F Lipparini, B Stamm, Y Maday, N Gresh, G Cisneros, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016
2016
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