Recent advances in both experimental techniques and sophisticated theoretical methods have resulted in the discovery of fascinating new properties of materials under high pressure. In many instances, measurements alone are insufficient for a complete understanding of the emerging new phenomena. In such cases, ab initio methods have proven to be a useful complement for resolving ambiguities. First principles methods are also especially valuable for the prediction of properties where measurements do not yet exist.
Our investigations on fluids and solids under high pressure are aimed at: (i) predicting and characterizing structural, electronic and dynamical properties of materials under extreme conditions by using a combination of different theoretical methods, including density functional theory, quantum Monte Carlo methods, quantum molecular dynamics and density functional perturbation theories; (ii) the development of algorithms and codes to model complex chemical reactions under pressure, by building on existing ab initio techniques.