Giovanni Ciccotti


Prof. Giovanni Ciccotti
Professor in Structure of Matter

University of Rome La Sapienza,
Piazzale Aldo Moro 2, 00185 Rome Italy

Tel:  +39 06 49914378
Fax: +39 06 4957697




Molecular Dynamics and Monte Carlo of Statistical Mechanical Systems

The focus of my research activity is on developing algorithms fro Molecular Dynamics simulation of complex systems in condensed matter phases. From the from now ancient SHAKE algorithm (a procedure to introduce holonomic constraints in MD) or the Subtraction Technique (a noise reducing approach to compute the response to weak external fields in Nonequilibrium MD) to the introduction of the Blue Moon’s ensemble (to simulate in MD rare events) and techniques to simulate Brownian motion to the most recent, and still very active, field of rigorous algorithms to compute nonadiabatic quantum-classical dynamics, the attempt is to widen the domain of computer simulation in condensed matter with a particular emphasis on MD (as distinguished from the very close but different MC- Monte Carlo). Together with that, I have been, and still am, also interested in challenging applications od atomistic MD simulations ranging from surface/interface physics problems in Materials sciences to simulations of biological molecules to find atomistic level explanations of their behavior or functioning mechanisms. More generally, I am interested in considering a variety of developments/applications in the simulation of systems of Statistical Mechanics interest.


Selected Publications

Full List of Publications

[135] E.Vanden Eijnden, and G. Ciccotti, “Second-order integrators for Langevin equations with
holonomic constraints”, Chem. Phys. Lett., 429, 310, (2006)

[134] M. S. Causo, G. Ciccotti, S.Bonella, and R. Vuilleumier, “An adiabatic linearized path integral approach for quantum time correlation functions II: A cumulant expansion method for improving convergence”, J. Phys. Chem. B, 110, 3638, (2006)

[135] V. Marry, and G. Ciccotti, “Trotter derived algorithms for molecular dynamics with constraints : Velocity Verlet revisited”, J. Comp. Phys., 222, 428, (2007)

[132] L. Maragliano, A. Fischer, E. Vanden Eijnden, and G. Ciccotti, “String method in collective variables: minimum free energy paths and isocommittor surfaces”, J. Chem. Phys., 125, 024106, (2006).

[131_B] R. Kapral, and G. Ciccotti, “Transport Coefficients of Quantum-Classical Systems”, in “Computer Simulations in Condensed Matter: From Materials to Chemical Biology (The Erice Lectures)”, M. Ferrario, G. Ciccotti, and K. Binder Eds, LNP, Springer Verlag, (2006).

[130_B] G. Ciccotti, D. Coker, and R. Kapral, “Quantum statistical dynamics with trajectories”, in Quantum Dynamics of Complex Molecular Systems, p. 275-294, I. Burghardt and D. Micha Eds, Springer Verlag, Berlin, (2007)

[129] G. Kalibaeva, R. Vuilleumier, S.Meloni, A. Alavi, G. Ciccotti, and R. Rosei, “Ab initio simulation of carbon clustering on Ni(111) surface: a model of the poisoning of nickel based catalysts”, J. Phys. Chem. B, 110, 3638, (2006)

[128] F. Pizzitutti, A. Giansanti, P. Ballario, P. Ornaghi, P. Torreri, G. Ciccotti, and P. Filetici, “Relevant role of loop ZA and Pro371 in the function of yeast Gcn5p bromodomain: evidences from Molecular Dynamics and experiments”, Journal of Molecular Recognition, 19, 1, (2006)


B1) “Molecular Dynamics Simulation of Statistical Mechanical Systems.”, ‘E. Fermi’ 1985 Summer School. G.Ciccotti and W.G.Hoover, Eds., North Holland 1986.

B2) “Simulation of Liquids and Solids. Molecular Dynamics and MonteCarlo methods in Statistical Mechanics. A reprint book.”, G. Ciccotti, D. Frenkel and I. R. Mc Donald, Eds. North Holland, 1987.

B3) “MC and MD of condensed matter systems”, Euroconference 1995, K. Binder and G. Ciccotti, Eds., SIF 1996.

B4) “Simulation of classical and quantum dynamics in condensed phase”, Euroconference 1997, B. J. Berne, G. Ciccotti and D. F. Coker, Eds., World Scientific, 1998.

B5) “Bridging time scales: Molecular simulations for the next decade”, SIMU Conference, Konstanz 2001, P. Nielaba, M. Mareschal, and G. Ciccotti, Eds., Springer, Berlin, 2003

B6) “Computer Simulations in Condensed Matter: From Materials to Chemical Biology (The Erice Lectures)”, M. Ferrario, G. Ciccotti, and K. Binder, Eds, LNP, Springer Verlag, Berlin, (2006)



Work in progress