Christopher Fu Entry #6: Pen(n)ultimate Week

This week was composed of a lot of data collection to form a database for the ridge regression analysis. We used bulk lead titanate (PbTiO3) and incremented the Z position of the titanium atom by 0.1 bohr, and performed DFT calculations on the system. We then plotted the change in total energy, total force, force along the Z axis, pressures, and charges of each atom in the system.

Charges

Z Forces

This coming week--my final week, sadly--I plan to work with Rob to create a set of data for random changes of position of each atom in the PbTiO3 structure. This way, we can use a regression on a more complex set of data to predict the charge density and other variables of  any possible orientation of atoms.

I'm pretty sad that I'm coming onto my final week in the group, but I plan on talking with my PI and seeing if I could continue to have access to the supercomputers; since the only tool needed to do the research in the lab is a computer, I can continue research on my project as long as I really want. So hopefully, this may not be the last week after all--I'll be able to continue my research from anywhere I want.