My research over the past eight years has been focused on electronic structure theory, both in the application of existing methods and the development of new methods. Computer resources are often a key bottleneck facing electronic structure research. For accurate ab initio methods, the cost of a calculation grows steeply with molecular size. This imposes a limit on the size of molecular systems able to be studied.To extend the current quantum chemical toolbox to larger systems, I have worked on developing techniques for improving computational efficiency while maintaining the desired accuracy. My work in this area is largely focused on ONIOM-based methods like QM:QM, and fragment-based approaches. However, it is often not just a molecule's size which impedes computation, but also electronic complexity. For systems with strongly correlated electrons or nearly degenerate electronic states , the mean-field approximation breaks down, with the typical recourse being a multireference treatment which usually scale exponentially.  Addressing this problem, I have developed and implemented new single-reference methods which are capable of treating some strongly correlated systems. My work in this area centers around the development of new so-called �spin-flip� methods.It is my goal to establish a leading research group which builds upon these foundational concepts of �molecular complexity� and �electronic complexity� to craft a multiscale description of large systems with complicated electronic structures.

Computational modeling of large and complex electronic structures

248th National Meeting (2014)

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