MCS

Materials Modelling

Recent years have seen huge advances in the accuracy, realism, and predictive capabilities of tools for the theory and simulation of materials. Predictive modelling has now become a powerful tool which can also deliver real value through application and innovation to the nano, chemical and process industries. Advances in the quantum mechanical description of interatomic interactions in materials using the density functional theory together with tremendous improvements in computational power have made it possible to predict materials properties starting just from atomic numbers and to simulate their behavior under different conditions.