2020

Considerations for evaluating thermodynamic properties with hybrid quantum-classical computing work-flows

Stober, Spencer T., Harwood, Stuart M., Greenberg, Donny et al.

Understand

Quantum chemistry applications on quantum computers currently rely heavily on the variational quantum eigensolver (VQE) algorithm.

This hybrid quantum-classical algorithm aims at finding ground state solutions of molecular systems based on the variational principle.
VQE calculations can be systematically implemented for perturbations to each molecular degree of freedom, generating a Born-Oppenheimer potential energy surface (PES) for the molecule.
The PES can then be used to derive thermodynamic properties, which are often desirable for applications in chemical engineering and materials design.

Built on

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