Subject

Chemistry

Research Interests

My research deals with computer simulations of atoms, molecules and condensed-phase systems, based on molecular dynamics techniques. The fundamental equations which describe the motion of the nuclei are integrated, and the dynamical trajectories reconstructed on atomic size and time scales. In particular, I am currently focusing on the developments of methods to treat the quantum mechanical nature of the nuclei, which is generally ignored despite giving rise to very significant effects for light ions.

I am also interested in the simulation of rare events, and the description of complex mechanisms such as protein folding and phase transitions. To this aim, I have been exploring the use of nonlinear dimensionality reduction techniques to automatically construct a simplified representation of these bewildering problems.

From the point of view of applications I mostly focused on density-functional theory based simulations of materials science problems, including the microscopic processes which underlie the production of high-quality silicon substrates, and the structure and behaviour of materials for hydrogen storage.

Department Information

Physical & Theoretical Chemistry Laboratory

Contact Information

Email: Dr Michele Ceriotti

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