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Position:
Professor of Structure of Matter
Affiliation:
Department of Physics - University of Roma "La Sapienza"
P.le Aldo Moro 5 - 00185 Roma - Italy
Office: Marconi Building - Room 216
Telephone: +39 06 4991 4378
Fax: +39 06 4957697
Email: giovanni.ciccottiATroma1.infn.it
The focus of my research activity is on developing algorithms for Molecular Dynamics simulation of complex systems in condensed 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.
Curriculum Vitae
Publications Updated 5 May 2009
Recent publications (Updated November 2009)
- L.Maragliano, G.Cottone, G.Ciccotti, and E.Vanden-Eijnden, "Mapping the network of pathways of CO diffusion in myoglobin", Accepted, JACS, (2009)
- S.Bonella, G.Ciccotti, and R.Kapral, "Linearization approximations and Liouville quantum-classical dynamics", Accepted, Chem.Phys. Letts. (2009)
- C.Hartmann, C.Schuette, and G.Ciccotti, "On the linear response of mechanical systems with constraints", Subm. to J.Chem.Phys. (2009)
- A.Jezierska, R.Vuilleumier, J.J.Panek, and G.Ciccotti, "Molecular properties investigations of an ortho- hydroxy Schiff base type compound: a combined DFT, AIM and first-principle molecular dynamics approach", Accepted, J.Phys.Chem.B (2009)
- M. L. Mugnai, S. Caprara, G. Ciccotti1, C. Pierleoni, and M. Mareschal, "Formation of a compressible Rayleigh-Benard convective cell by dynamical non-equilibrium molecular dynamics", J.Chem.Phys., 131, 064106, (2009)
- M.Monteferrante, S.Bonella, S.Meloni, and G.Ciccotti, "Modified single sweep method for reconstructing free energy landscapes", Mol.Sim., 35, 1116-1129, (2009)
- M.Mareschal, S.Vantieghem, M.L.Mugnai, S.Caprara, G.Ciccotti, and C.Pierleoni, "Compressible convective instability by Molecular Dynamics", in "Proceedings of Symposium on the 50th Anniversary of the Alder transition", Y. Hiwatari & M. Isobe, Eds, Prog. of Theor.Phys. Suppl., 178, 15, (2009)
- S. Bonella, D.F. Coker, D. Mac Kernan, R. Kapral, and G. Ciccotti "Trajectory based simulations of mixed quantum-classical systems" In "Energy Transfer Dynamics in Biomaterial Systems", E. R. Bittner, I. Burghardt, V. May, D. A. Micha, Eds., Springer Chemical Physics Series, Berlin (2009)
- G.Ciccotti, S.Caprara, and F.Agostini, "Do we have a consistent non-adiabatic quantum-classical statistical mechanics?, in "Energy Transfer Dynamics in Biomaterial Systems", E. R. Bittner, I. Burghardt, V. May, D. A. Micha, Eds., Springer Chemical Physics Series, Berlin (2009)
- C.Hartmann, C.Schuette, G.Kalibaeva, M.Di Pierro, and G.Ciccotti, "Fast simulation of polymer chains", J.Chem.Phys., 130, 144101, (2009)
- P.L.Palla, C.Pierleoni, and G.Ciccotti, "Bulk viscosity of the Lennard-Jones system at the triple point by dynamical nonequilibrium molecular dynamics", Accepted by Phys.Rev.E78, 021 204, (2008)
- M.Monteferrante, S.Bonella, S.Meloni, E.Vanden Eijnden, and G.Ciccotti, "Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates", Scient.Model.&Simul., SMNS, 15, 187, (2008)
- M.Venturoli, E.Vanden-Eijnden, and G.Ciccotti, "Kinetics of phase transitions in the two-dimensional Ising models studied with the string methods", to appear in J.Math.Chem. 45, 188-222, (2008)
- D.MacKernan, G.Ciccotti, and R.Kapral, "Trotter-Based Simulation of Quantum-Classical Dynamics", J.Phys.Chem., 112, 424-432, (2008)
- F.Agostini, S.Caprara, and G.Ciccotti, "Do we have a consistent non adiabatic quantum-classical mechanics?", Europhys. Lett., 78, 30001, (2007)
- C.Simon, G.Ciccotti, and M.L.Klein, "Computing the acidity of liquids via ab initio molecular dynamics", Chem.Phys.Chem., 8, 2072, (2007)
- G.Ciccotti, E.Vanden Eijnden, and T. Lelievre, "Projection of diffusions on submanifolds: Application to mean force computation", Comm.Pure and Applied Math., 61, 371-408,(2008)
- E.Vanden Eijnden, and G.Ciccotti, "Second-order integrators for Langevin equations with holonomic constraints", Chem.Phys.Lett., 429, 310, (2006)
- 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)
- V.Marry, and G.Ciccotti, "Trotter derived algorithms for molecular dynamics with constraints : Velocity Verlet revisited", J.Comp.Phys., 222, 428, (2007)
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