Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Sokolov, Igor O.; Barkoutsos, Panagiotis Kl.; Ollitrault, Pauline J.; Greenberg, Donny; Rice, Julia; Pistoia, Marco; Tavernelli, Ivano

doi:10.1063/1.5141835

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to describe quantum states characterized by strong electroni…