"Hello World" on steroids (first half)
After a week of introductory chemistry lectures, I dive straight into the tough work: pseudopotentials for manganese and iridium, and possibly for elements 113+ as well. Granted, it's nothing close to the complexity of what the grad students and postdocs are doing--but since I'm having quite some difficulty absorbing the material, I like to tell myself that it's really hard so I can feel better about myself. With three days and a lot of YouTube tutorials from my boy SlideNerd, I've been able to create a crude code that can iterate through a set of input values into OPIUM, extract the data from the .log (log) and .rpt (report) files, and find the minimized errors within the non-local pseudopotential and transferability configurations. But cutting out all the fancy words, my code basically finds the minimum of polynomials (a technique I refined thanks to Dr. Cags and his Alg. II course). It works well when I tested it against the simple elements-- hydrogen, helium, etc.--but it's quite a bit inefficient when it comes to systems with more valence orbitals due to some issues with ghosts, cutoff energies, and more. Unfortunately, my target pseudopotential, manganese, has three orbitals; I've got quite some work left to do.
Outside of working on projects, the Rappe group holds weekly hour/two-hour meetings where members present their progress and plans for the next week. Although everyone is focusing on theoretical chemistry work, there are a lot of different branches--it's very interesting to sit in and listen to all the cutting-edge science that everyone is pursuing at the lab.
Outside of the lab, Joe and I have started to cook. Our first meal was fried eggs with tomatoes and steak stir-fry with tomatoes and onions. We plan on making a quinoa salad, steak, and butter chicken curry sometime soon. The weather here has been phenomenal, and Joe and I plan to take advantage of it with afternoon distance runs so we don't enter preseason out of shape ("The more we sweat in peace, the less we bleed in war" --Vijaya Lakshmi Pandit) .
Anyways, that's enough about me. I'm glad that everyone's having a good time, and keep up the good work!
--Chris
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