Thanks for your replies. I'm currently reading http://www.cambridge.org/us/academic/subjects/physics/computational-science-and-modelling/modeling-materials-continuum-atomistic-and-multiscale-techniques?format=HB
I have access to a nanoparticle that no one has done a computational study on. I want to know specifically what kind of computational studies i can do on it. e.g Ab initio calculations and m.d. simulations. I want to know what properties could be computed and how to go about it.
Can someone tell me the mathematical and physics background i need to perform ab initio calculations to determine thermodynamic properties of materials. I am a Mechanical engineer with a masters in Metallurgy