Molecular dynamics simulation on PAA

Based on my very limited numerical experience, usually numerical problem is much less difficult than the physics behind it. I have been always in the mode of looking for good numerical project to solve. As an analogy, I am like a cook who knows how to use the utensil, facilities and the ingredients in an advanced kitchen but lacking the knowledge of what kind of food to prepare that can satisfy the customers' taste preference. So, when some experts like my most respected physicist Prof. Lee Beck Sim, offer me a numerical task that has potential significant impact, to me is like having a present falling from the sky. In the past I actually proactively asked for a numerical problem to solve from Dr. Ong. However, the outcome from my numerical program didn't work out well, mainly bcos I was inexperienced then. I also had a small numerical collaboration with Dr. Ng recently, and we succeeded in getting out some numerical results, and a paper was published in APL based on that. These days I am relatively more confident in handling numerical task, and would be happy to give the anharmonic polaron problem offered by Prof. Lee a try. Classically, linear vibration is treated within harmonic approximation, and normal mode analysis is usually enough to give good result. But when anharmonic term sets in one need to go beyond the harmonic approximation.

I am also looking at the possibility of doing a molecular dynamic simulation to verify/falsify the model of structural phase transition in phenol-amines adduct (i called it PAA) of How et. al. (Phys. Rev. B, 2005, 71, 174109). I am taking some of the weekend times off here to think about this problem, and is now zooming into the technical details as well the overall strategy on how to proceed. The research proposal of making a MD simulation on the PAA structural phase transition is uploaded to my web page from time to time when a refinement or revision is made. My intention of making the MD simulation on the PAA, apart from falsifying/verifying the PRB05 model, is also to learn up the MD technique so that I can apply them to study any other generic organic molecular crystal in the future. The MD technique is actually not a difficult one, but rather complicated (and technically meticulous).