My research program centers on development of novel electronic structure theories and efficient computer programs to understand and predict properties of molecules and materials. We have developed scalable relativistic quantum chemical methods for magnetic properties of heavy-element complexes and excited state theories that are applicable to excitonic processes involving two-exciton states. All the new theories have been implemented in the BAGEL program package, which are distributed openly through a public website (http://www.nubakery.org).
|Effective start/end date||9/15/15 → 9/14/19|
- Alfred P. Sloan Foundation (FR-2015-65579)
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