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). Recently we have also 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