Quantum algorithm for alchemical optimization in material design
Published in Chemical Science, 2020
We propose a quantum algorithm to efficiently explore chemical compound space for material and drug design by leveraging an ‘alchemical’ Hamiltonian that encodes all candidate atomic compositions in a quantum superposition. This method jointly optimizes atomic structure and electronic properties, enabling the selection of molecules that best match a target objective. Our approach achieves favorable scaling compared to classical methods and demonstrates promising performance in both simulations and IBM Quantum hardware.
Recommended citation: Panagiotis Kl. Barkoutsos, Igor O. Sokolov, et al. (2020). "Quantum algorithm for alchemical optimization in material design." Chem. Sci.
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