A Summer of IBOs

Hello everyone! This is P.J. Robinson and I’m currently a fourth-year undergraduate physics major at UCLA. Over this past summer, I was a John Stauffer VURP fellow in the Chan group. I’m excited to share a bit about my time with the group in this blog post.

I had a great summer with the group and at the institute in general. Caltech was an amazing place to work and I was continually impressed by the delightfully nerdy happenings around campus. Two that particularly stood out were a giant eclipse celebration on the Beckman lawn, and a space themed extravaganza for the Cassini spacecraft’s descent into Saturn’s atmosphere.

Now, on to what I actually did. My project was to extend and explore the capabilities of Intrinsic Bonding Orbitals (IBOs) and Intrinsic Atomic Orbitals (IAOs) in the solid state. IBOs and IAOs were originally developed to be a bridge between quantum chemical calculations and chemical intuition. Chemical bonds and atomic charges are a central to chemistry; however, bonds and charges are not uniquely defined. Over the past half-century numerous methods have been developed to recover chemical intuition from computed wavefunctions. One recent addition to the available methods is IBOs and IAOs. They are simple in construction and have been demonstrated to produce the ‘correct’ bonding picture even in unconventional situations. This makes them an ideal candidate for application to solid state. With Professor Chan, I worked on adapting the IBO/IAO method for solids in PySCF. We also explored using the IAO projections to create better model Hamiltonians for complex solids.

In addition to my project, I had the opportunity to learn about the group’s cutting-edge methods from group meetings and seminars. The frequent discussions I had around the group were some of the highlights of my summer.

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