A rational approach to the design of materials with controlled properties is made simpler by a theoretical approach which can trace a link between these properties and the structural aspects of the material. Recognition of this fact has led in recent years to a spectacular development of the interaction between experimental and theoretical scientists in materials science. In particular, theoretical predictions have played a leading role in important discoveries in the field of nanoscience.
This research sub-line encompasses all the expertise available at the ICMAB on the topics of first-principles electronic structure calculations, atomistic simulations of materials and other molecular modelling approaches. Our expertise includes many different simulation techniques: Structural Relaxation, Molecular Dynamics (both based on force fields and ab-initio), Monte Carlo methods and Coarse-grained methods. Our experience in these techniques is not limited to the user level; indeed we have also ample experience as developers of new theoretical approaches and simulation methods.
This range of simulation tools and expertise allows us to address a wide variety of problems in materials science.
