The National Science Foundation (NSF) Division of Chemistry awarded a $300,000 EAGER (Early-concept Grants for Exploratory Research) grant to Virginia Tech's Professor Nick Mayhall. The grant supports the development of novel classical algorithms for chemistry simulation on existing classical computers by leveraging quantum algorithmic techniques. The key objectives of this 2-year project are: 1) Creating efficient algorithms and open-source software to compute Heisenberg picture expectation values to accelerate calculations of molecular energy and other relevant observables, 2) Developing new electronic structure methods that exploit the unique Heisenberg picture computations, and 3) Applying NISQ (Noisy Intermediate-Scale Quantum) error mitigation techniques to improve the performance of the classical methods developed. The project aims to make quantum algorithmic advances immediately applicable on classical infrastructure, while also providing quantum workforce development through training for chemistry students and postdocs.
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