Eric Neuscamman, University of California, Berkeley
The ground state variational principle is perhaps the single most important theoretical tool in quantum cnemistry, directly or indirectly supr,orting everything from density functional theory to coupled cluster theory. It's ability to tailor every aspect of a wave function for a specific electronic state ( the ground state) maximizes the accuracy that can be wrought from simple wave function approximations. Historically, this advantage has been exclusively available to the ground state, with excited states modeled by other methods like linear response that are much less capable of tailoring the details of a wave function, such as its orbital sha2es, for an inaividual excited state. We will discuss recent progress in overcoming the challenges that have long inhibited the development and use of rigorous excited state variational principles that promise to level the playing field, as well as the areas of chemistry (charge transfer complexes and x-ray spectroscopy are two) that are likely to be the most strongly impacted by these advances.
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