16th April 2010 – 15:00
Prof. Michele Parrinello (Department of Chemistry and Applied Biosciences, ETH Zürich, Via Giuseppe Buffi 13, USI Campus, 6900 Lugano, Switzerland)
Aula G2C – Facoltà di Scienze Matematiche, Fisiche e Naturali, Università degli Studi di Roma “Tor Vergata”
We use a generalized form of Langevin equation in which the noise is correlated (colored) rather then being white to devise a number of very powerful sampling methods. After revising the theory that is behind our approach, we show how one can model the noise to achieve optimal sampling in ordinary and in ab-initio (Car-Parrinello) molecular dynamics. Most remarkably our sampling method can be used to introduce quantum effect at zero additional cost with respect to a standard simulation.
G. Bussi and M. Parrinello, J. Chem. Phys., vol. 126 (1), pp. 014101, 2007
M. Ceriotti, G. Bussi and M. Parrinello, Phys. Rev. Lett., vol 102 (2), pp. 020601, 2009
M. Ceriotti, G. Bussi and M. Parrinello, Phys. Rev. Lett., vol 103 (3), pp. 030603, 2009