CANCELLED
Note: this event is cancelled.
Simulating Complexity: Challenges and Progress in Atomistic Materials Science Simulations
Michele Parrinello
Computational Science, Department of Chemistry and Applied
Biosciences, ETH Zurich
Lugano, Switzerland
Friday May 9, 3:30pm NFLD (2:00pm EDT)
Broadcast From:
Chemistry-Physics Building Room C2045
Memorial University, St. John’s, NFLD
Computer simulation methods based on empirical potentials or on the
ab-initio approach have made invaluable contributions to our
understanding of complex chemical and biochemical processes. However
in spite of great progress in hardware, computer simulations often
fall short of what is needed for a realistic description of the
systems of interest. It suffices here to mention the fields of
nanoscience and biomaterials where systems composed of a large
number of atoms need to be studied over very long time scales. In
order to remedy this situation we are developing novel simulation
methods that greatly extend the length and time scale of the
simulation. We shall present a new approach to ab-initio molecular
dynamics which accelerates simulations by at least one order of
magnitude. In addition we shall describe methods for accelerating
the study of slow processes and calculating free energies. These
novel methods allow a wide class of difficult yet very important
problems to be studied. We shall present a number of applications to
structural phase transitions and nucleation. The application and
further development of these methods promises to go a long way
towards pushing further the limits of computer simulation.
Short CV Prof. Michele Parrinello
Professor Parrinello is known for his many technical innovations in
the field of atomistic simulations and for a wealth of
interdisciplinary applications ranging from materials science to
chemistry and biology. Together with Roberto Car he introduced
ab-initio molecular dynamics, also known as the Car-Parrinello
method, marking the beginning of a new era both in the area of
electronic structure calculations and in molecular dynamics
simulations. He is also known for the Parrinello-Rahman method,
which allows crystalline phase transitions to be studied by
molecular dynamics. More recently he has introduced metadynamics for
the study of rare events and the calculation of free energies. For
his work he has been awarded many prizes and honorary degrees. He
is a member of numerous academies and learned societies, including
the German Berlin-Brandenburgische Akademie der Wissenschaften, the
British Royal Society and the Italian Accademia Nazionale dei
Lincei, which is the major academy in his home country Italy. Born
in Messina in 1945, he got his degree from the University of Bologna
and is currently professor of Computational Sciences at ETH in
Switzerland.