Quantum algorithm for alchemical optimization in material design
Panagiotis Kl. Barkoutsos, Fotios Gkritsis, Pauline J. Ollitrault, Igor O. Sokolov, Stefan Woerner, Ivano Tavernelli · Chemical Science · 2021
, the interaction with an external potential as in drug design. The quantum advantage resides in the efficient calculation of the electronic structure properties together with the sampling of the exponentially large chemical compound space. We demonstrate both in simulations and with IBM Quantum hardware the efficiency of our scheme and highlight the results in a few test cases. This preliminary study can serve as a basis for the development of further material design quantum algorithms for near-term quantum computers.