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1 . Report
A Quasi Time-Reversible scheme based on density matrix extrapolation on the Grassmann manifold for Born-Oppenheimer Molecular Dynamics
저자
by
Pes, Federica
;
Polack, Ètienne
;
Mazzeo, Patrizia
;
Dusson, Geneviève
;
Stamm, Benjamin
, et al.
소스
Open Access (Arxiv)
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7 . Academic Journal
An integral equation approach to calculate electrostatic interactions in many-body dielectric systems
저자
by
Lindgren, Eric B.
;
Stace, Anthony J.
;
Polack, Etienne
;
Maday, Yvon
;
Stamm, Benjamin
, et al.
소스
In
Journal of Computational Physics
15 October 2018 371:712-731
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7 . Report
FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians
저자
by
Polack, Étienne
;
Maday, Yvon
;
Savin, Andreas
.
소스
Open Access (Arxiv)
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5 . Report
Grassmann extrapolation of density matrices for Born-Oppenheimer molecular dynamics
저자
by
Polack, Etienne
;
Dusson, Geneviève
;
Stamm, Benjamin
;
Lipparini, Filippo
.
소스
Open Access (Arxiv)
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6 . Report
A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
저자
by
Stamm, Benjamin
;
Lagardère, Louis
;
Polack, Étienne
;
Maday, Yvon
;
Piquemal, Jean-Philip
.
소스
The Journal of Chemical Physics,149, 124103 (2018)
Open Access (Arxiv)
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7 . Academic Journal
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles.
저자
by
Narth, Christophe
;
Lagardère, Louis
;
Polack, Étienne
;
Gresh, Nohad
;
Wang, Qiantao
, et al.
소스
Journal of Computational Chemistry
. Feb2016, Vol. 37 Issue 5, p494-506. 13p.
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7 . Periodical
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
저자
by
Loco, Daniele
;
Polack, Étienne
;
Caprasecca, Stefano
;
Lagardère, Louis
;
Lipparini, Filippo
, et al.
소스
Journal of Chemical Theory and Computation; August 2016, Vol. 12 Issue: 8 p3654-3661, 8p
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7 . Periodical
Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald
저자
by
Lagardère, Louis
;
Lipparini, Filippo
;
Polack, Étienne
;
Stamm, Benjamin
;
Cancès, Éric
, et al.
소스
Journal of Chemical Theory and Computation; June 2015, Vol. 11 Issue: 6 p2589-2599, 11p
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7 . Conference
FLEIM: a stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians.
저자
by
Polack, Étienne
;
Maday, Yvon
;
Savin, Andreas
.
소스
Density functionals for many-particle systems---mathematical theory and physical applications of effective equations
(20230101), 345-370.
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5 . Academic Journal
Scalable polarizable molecular dynamics using Tinker-HP
저자
by
Lagardere, Louis
;
Lipparini, Filippo
;
Stamm, Benjamin
;
Maday, Yvon
;
Gresh, Nohad
, et al.
소스
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
; AUG 20 2016, 252 1p.
Web of Science
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