Electronic structure theory via Classical and Quantum Computation

Nick Mayhall
Virginia Polytechnic Institute and State University

Computational electronic structure theory provides a probe into the microscopic details of chemical structure and processes. With a sufficiently accurate description of the wavefunction, critically important information such as ground state determination, reaction energies, spectra, etc. can be obtained, guiding new technologies and applications. Unfortunately, for strongly interacting systems, our conventional approximation schemes are often ineffective. Quantum computing provides an interesting path forward, not only due to the potential realization of advantageous quantum calculations directly, but also in the way quantum algorithm development can inspire new classical methods. In this talk, I will discuss some of the different quantum and classical techniques our team has been developing for modeling electronic structure in molecules.


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