We have previously developed quantum graph algorithms using the D-Wave 2000Q Quantum Annealer. This was motivated by a recently developed graph-based electronic structure theory for Quantum Molecular Dynamics (QMD) and implemented in the LANL LATTE Density Functional Tight Binding (DFTB) code.Graph partitioning into smaller sub-systems renders more computationally efficient calculations. Partitioning into multipleparts in parallel using quantum and hybrid quantum-classical approacheswas demonstratedand is comparable or better than state-of-the-art methods. In this work, when the Hamiltonian is large, graph partitioning and/or community detection is used to partition the Hamiltonian matrix into subparts that can be solved independently with the Variational Quantum Eigensolver (VQE) approach on the IBM Q gate-based quantum computer<i>.</i><br/>We demonstrate the electronic structure calculation for a molecular system Hamiltonian split into parts that are each run on a gate-based QPU using VQE. This is compared to running the full system on the QPU. Once shown to produce comparable results, this approach becomes attractive for molecular systems that require more qubits than are currently available on noisy intermediate-scale quantum (NISQ) devices.

Quantum chemistry in pieces

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.