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News

New scientific highlight- by MUST PI Richardson
FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”
Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science
New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science
International Day of Women and Girls in Science- SSPh asked female scientists about their experiences
New scientific highlight- by MUST PIs Milne, Standfuss and Schertler
EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL
Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021
Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis
NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules
#NCCRWomen- NCCR MUST celebrates 50 years women’s right to vote in Switzerland
Kick-Off dynaMENT Mentoring for Women in Natural Sciences- with Ursula Keller as plenary speaker
Four new scientific highlights- by MUST PIs Chergui / Milne / Beaud / Staub, by Wolf / Röthlisberger, by Wörner, and Keller

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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