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A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Liberatore Elisa, Meli Rocco, Rothlisberger Ursula,
Project Next Generation First-Principles Based Molecular Dynamics with Application to Biomimetic and Materials Design
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Original article (peer-reviewed)

Journal Journal of Chemical Theory and Computation
Volume (Issue) 14(6)
Page(s) 2834 - 2842
Title of proceedings Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.7b01189

Open Access

Type of Open Access Repository (Green Open Access)