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Professor Michele Parrinello

Principal Investigator
Professor Michele Parrinello

Michele Parrinello is currently principal investigator at the Italian Institute of Technology inGenoa, Italy.

Together with Roberto Car he has introduced theab-initiomolecular dynamics method. Thismethod, which goes under the name of Car-Parrinello Method, represents the beginning of anew field, and has dramatically influenced both molecular dynamics simulations andelectronic structure calculations.

He is also known for the Parrinello-Rahman method of molecular dynamics, which permitsthe study of crystalline phase transitions under constant stress. In the last twenty years, he has developed metadynamics, and other enhanced sampling methods for the study of rare eventsand the calculation of free energies.

He has also pioneered the application machine learning methods to molecular dynamicssimulation an area of research that is now booming and to which he is actively contributing.

Parrinello’s scientific interests are strongly interdisciplinary and includethe study of complexchemical reactions, materials, and protein dynamics.

The methods developed by Parrinellohave greatly extended the scope of atomistic simulations. The more than one hundredthousand citations that his work has received bear witness tothe impact of Parrinello’s work.

His contributions have made their way into university textbook. He has educated hundreds ofstudents and post-docs many of which now occupy important positions both in academe andin industry

Machine Learning and Molecular Dynamics
Machine Learning and Molecular Dynamics


Atomistic simulations based on an atomistic description of matter have become a most important scientific tool of contemporary material science investigations. Yet much remains to be done to extend the scope of these simulations.

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