Quantum mechanical modelling of nanomaterials and biomolecules. I am a theoretical condensed matter physicist: my research activity consists in designing computer experiments to elucidate and predict complex processes in materials and biomolecules, by accurately calculating, with the aid of powerful computers, how atoms interact, rearrange and react to external stimuli, such as pressure and light. The precise understanding of the microscopic properties of matter, governed by the laws of quantum-mechanics, is of paramount importance in the emerging field of bio-nanotechnology, for the exploitation and design of innovative materials. In my simulations, to achieve the level of accuracy required to describe chemical bonds, I use density-functional-theory (DFT), a modern reformulation of quantum-mechanics, appropriate for large scale accurate calculations. Thanks to its favourable ratio between accuracy and computational cost, it is a successful technique for describing structural and electronic properties of systems of physical, chemical, materials science and even biological interest. Its importance has been recognized by the award of the 1998 Nobel Prize in Chemistry to its founder, Walter Kohn. I have pioneered some of the latest technical advances in the treatment of metals, excited states and high pressure conditions, pushing the frontiers of DFT calculations in new directions. DFT is an ab-initio method, which needs as input parameters only a statement of which atoms are involved in the system; it is therefore very versatile and can be applied to a wide range of materials, from polymers through semiconductors and metals to biological systems, all of which are represented in my research.

First principles and classical modelling of nanomaterials and biological systems