Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

Filippo Lipparini; Louis Lagardère; Benjamin Stamm; Eric Cancès; Michael Schnieders; Pengyu Ren; Yvon Maday; Jean-Philip Piquemal

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

Filippo Lipparini ^{1, 2, 3} Louis Lagardère ³ Benjamin Stamm ¹ Eric Cancès ^{4, 5} Michael Schnieders ⁶ Pengyu Ren ^{7, 8} Yvon Maday ^{9, 1, 10} Jean-Philip Piquemal ²

1 LJLL - Laboratoire Jacques-Louis Lions

2 LCT - Laboratoire de chimie théorique

3 ICS - Institut du Calcul et de la Simulation

4 MATHERIALS - MATHematics for MatERIALS

Inria de Paris, CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique

5 CERMICS - Centre d'Enseignement et de Recherche en Mathématiques et Calcul Scientifique

6 Department of Biomedical Engineering [Iowa]

7 Wuhan Inst Phys & Math

8 State Key Lab Magnet Resonance & Atom & Mol Phys

9 DAM - Division of Applied Mathematics

10 IUF - Institut Universitaire de France

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Complete list of metadatas

https://hal.archives-ouvertes.fr/hal-01090942
Contributor : Benjamin Stamm <>
Submitted on : Thursday, December 4, 2014 - 1:50:35 PM
Last modification on : Wednesday, May 15, 2019 - 11:12:09 AM

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

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