As quantum hardware grows increasingly stronger in the nascent NISQ era, it is important that the quantum algorithms stack be extended to provide an efficient and balanced implementation of target methods on mixed quantum/classical hardware. In this talk, we discuss an ensemble of techniques recently developed by QC Ware Corp and partners to (1) use GPU-based classical pre- and post-processong methodology to allow for the efficient preparation of quantum active spaces within very large molecules with up to thousands of atoms (2) extract the complete analytical derivative of the multistate, contracted extension of the variational quantum eigensolver (MC-VQE) with minimal effort (3) represent the crucial entangler quantum circuit via a simple, local, universal, and quantum-number preserving ansatz and (4) classically simulate the complete MC-VQE energy and derivative procedure for large active spaces with over twenty qubits.

Techniques for large-scale variational quantum eigensolver implementation

ACS Spring Meeting 2021

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