November 27, 2022

BASF predicts chemical reactivity using quantum algorithms

BASF and HQS Quantum Simulations, both German companies, collaborates in quantum chemistry for prediction of chemical reactivity.

They used the hybrid quantum-classical variational quantum eigensolver algorithm in combination with the unitary coupled-cluster ansatz (UCCSD-VQE) that could provide accurate results before the dawn of error-tolerant quantum computing. They studied the accuracy of the obtained energies for nine small molecular systems as well as for four exemplary chemical reactions by comparing to well-established electronic structure methods. (BASF)

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