Computational material design

We are experts in first principles calculations based on Density Functional Theory, molecular dynamics (ab initio and classical) and kinetic Monte Carlo. Recently, we have set up a vigorous program aiming at extending the length and time scales of our simulations by linking quantum mechanics to molecular mechanics (within a QM/MM approach), Green’s function MD (in collaboration with Toyota Central R&D Labs). We have recently developed and applied workflows for high throughput screening of solid interfaces.

The wide range of computational methods handled by our group, allows us to model several materials and processes at different length and time scales. For example, we calculate the structural, electronic, and vibrational properties of solids and molecules, simulate materials growth, predict energy barriers and reaction paths, observe chemical reactions at surfaces and interfaces, and screen the adhesion and friction of hundreds of solid interfaces.

Recent developments

Computational tribology

The technologies nowadays available to reduce friction are based on materials. We perform in silico experiments to understand the tribochemistry of a wide range of materials to reduce friction, ranging from lubricant additives, to solid lubricants such as coatings and 2D materials. Our studies of fundamental nature have yet a technological impact and benefit from constant collaboration with industries and leading experimental labs.

Systems studied