The definition and application of optimal control theory to electronic dynamics of molecules driven by laser light is a well-established field of research. Starting from a Python implementation of such theory -originally devised in our group for extending optimal control theory to implicit solvation approaches-, we have explored possible routes to implement optimal control theory on a quantum computer via IBM Qiskit. The resulting algorithms are hybrid, as they exploit classical calculations both at the level of finding the required molecular quantities and in the way optimization of the light pulse is performed. Results have been obtained mainly by simulators, with a few tests performed on the freely accessible IBM Q systems. This contribution will highlight the route we followed to set up the algorithm, rather than the performance of the algorithm itself, with the aim of exposing some of the difficulties a group with a background in quantum chemistry may experience in entering the field of quantum computing.

Using hybrid quantum-classical algorithms for the optimal control of molecular electronic dynamics driven by laser

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.