Fluctuations and rare events: a variational approach
Event details
| Date | 21.03.2016 |
| Hour | 13:15 › 14:15 |
| Speaker | Prof. Michele Parrinello, Department of Chemistry and Applied Biosciences - ETH Zurich and Facoltà di Informatica - Istituto di Scienze Computazionali - Lugano |
| Location | |
| Category | Conferences - Seminars |
In the study of materials as well as in many other fields of science, computer simulations are pervasively used to solve difficult problems. However, very often the systems complexity makes the application of computer simulations challenging. Many systems of interest exhibit long lived metastable states separated by high barriers. Under these, frequently occurring circumstances, only very rarely occurring fluctuations allow the system to cross these barriers. This makes the transitions from one metastable state to another rare events. However, although rare, these events are crucial for a correct description of the system. For instance, phenomena such as nucleation, chemical reactions, and protein folding are a few examples of rare events. Unfortunately, the time scale of standard simulation falls short of what needed and the simulation of rare events is one of the main challenges of present day simulations. Here we present a novel approach to this problem, based on the introduction of a variational principle. We show how this variational principle can be used to study complex problems and calculate transition rates of rare events. We underline that besides offering computational efficiency this new approach provides a qualitative new point of view that will have far reaching consequences in the future.
Bio: Michele Parrinello is currently Professor at ETH Zurich, and the Università della Svizzera Italiana Lugano, Switzerland. Together with Roberto Car he introduced the ab-initio molecular dynamics method, which he is still developing and applying. This method, which goes under the name of Car-Parrinello Method, represents the beginning of a new field and has dramatically influenced the field of electronic structure calculations for solids, liquids and molecules. He is also known for the Parrinello-Rahman method of molecular dynamics, which permits the study of crystalline phase transitions under constant pressure. Lately he has developed metadynamics, a new method for the study of rare events and the calculation of free energies. Parrinello’s scientific interests are strongly interdisciplinary and include the study of complex chemical reactions, materials science and protein dynamics.
Professor Michele Parrinello was born in Messina, Italy, and obtained his degree in physics in 1968 from the University of Bologna, Italy. Prior to moving to Switzerland in 2001 he was Director at the Max Planck Institute for Solid State Research in Stuttgart, Germany, and before that his positions included research staff member at the IBM Research Laboratory in Zurich, Switzerland, and full professor at SISSA, Trieste, Italy. He has been a Visiting Scientist at many institutions.
For his research Parrinello has been awarded numerous prizes, including the 2001 American Chemical Society Award in Theoretical Chemistry, the 1995 Rahman prize of the American Physical Society, the 1990 Hewlett-Packard Europhysics prize, the 2009 Dirac Medal and the 2011 Marcel Benoist Prize. He is a member of several academies among which the National Academy of Sciences, the American Academy for Arts and Sciences, the British Royal Society and the Italian Accademia Nazionale dei Lincei. He is author of more than 600 publications and his work is highly cited.
Bio: Michele Parrinello is currently Professor at ETH Zurich, and the Università della Svizzera Italiana Lugano, Switzerland. Together with Roberto Car he introduced the ab-initio molecular dynamics method, which he is still developing and applying. This method, which goes under the name of Car-Parrinello Method, represents the beginning of a new field and has dramatically influenced the field of electronic structure calculations for solids, liquids and molecules. He is also known for the Parrinello-Rahman method of molecular dynamics, which permits the study of crystalline phase transitions under constant pressure. Lately he has developed metadynamics, a new method for the study of rare events and the calculation of free energies. Parrinello’s scientific interests are strongly interdisciplinary and include the study of complex chemical reactions, materials science and protein dynamics.
Professor Michele Parrinello was born in Messina, Italy, and obtained his degree in physics in 1968 from the University of Bologna, Italy. Prior to moving to Switzerland in 2001 he was Director at the Max Planck Institute for Solid State Research in Stuttgart, Germany, and before that his positions included research staff member at the IBM Research Laboratory in Zurich, Switzerland, and full professor at SISSA, Trieste, Italy. He has been a Visiting Scientist at many institutions.
For his research Parrinello has been awarded numerous prizes, including the 2001 American Chemical Society Award in Theoretical Chemistry, the 1995 Rahman prize of the American Physical Society, the 1990 Hewlett-Packard Europhysics prize, the 2009 Dirac Medal and the 2011 Marcel Benoist Prize. He is a member of several academies among which the National Academy of Sciences, the American Academy for Arts and Sciences, the British Royal Society and the Italian Accademia Nazionale dei Lincei. He is author of more than 600 publications and his work is highly cited.
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- General public
- Free
Organizer
- Prof. Michele Ceriotti
Contact
- Prof. Michele Ceriotti