Forthcoming Events

29.01.2020 - 31.01.2020, ETH Hönggerberg, Zürich
29.01.2020 - 31.01.2020, DESY-Hamburg and European XFEL, Schenefeld, Germany
01.02.2020 - 02.02.2020, Renaissance Tuscany Il Ciocco, Lucca, Italy


Ruth Signorell receives the Humboldt Prize- awarded in recognition of outstanding achievements in research and teaching
New scientific highlights- by MUST PIs Keller, Chergui, Richardson / Vanicek, Wörner, Castiglioni / Osterwalder / Hengsberger / van Bokhoven
Ursula Keller wins the SPIE 2020 Gold Medal- awarded in recognition of outstanding engineering or scientific accomplishments
Nobel Prize winner Gerard Mourou - Physics Colloquium 11.12.19: Passion Extreme Light
Paths to a professorship – 23 interviews
New scientific highlights- by MUST PIs Peter Hamm, Ursula Keller, Jörg Standfuss, and Fabrizio Carbone

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

April 6, 2018

A new time-reversible, multiple time step (MTS) method for full QM and hybrid QM/MM Born-Oppenheimer molecular dynamics simulations relies on a fully flexible combination of electronic structure methods, from density functional theory to wavefunction-based quantum chemistry methods, to evaluate the nuclear forces in the reference and in the correction steps.
The possibility of combining different electronic structure methods is based on the observation that exchange and correlation terms only contribute to low frequency modes of nuclear forces. We show how a pair of low/high level electronic structure methods that individually would lead to very different system properties can be efficiently combined in the reference and correction steps of this MTS scheme.

Fig. 4b. Intramolecular oxygen-hydrogen radial distribution functions obtained with LDA-VV MD (blue, dashed), PBE0-VV (red, dashed), LDA/PBE0NVT-MTS MD (magenta) and GLE-MTS (green).  For comparison, the same quantities from Ref. 22 (orange, dotted) and Ref. 44 (light blue, dot-dashed) are shown.

Reference: E. Liberatore, R. Meli, and U. Rothlisberger, A Versatile Multiple Time Step Scheme for Efficient Ab Initio Molecular Dynamics Simulations. J. Chem. Theory Comput., (2018) (10.1021/acs.jctc.7b01189). Liberatore-2018
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