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

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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

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Filippo Lipparini, Louis Lagardère, Benjamin Stamm, Eric Cancès, Michael Schnieders, et al.. Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (4), pp.1638-1651. ⟨10.1021/ct401096t⟩. ⟨hal-01090942⟩

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