Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
Mário Motta, Gavin O. Jones, Julia E. Rice, Tanvi P. Gujarati, Rei Sakuma, Ieva Liepuoniute, Jeannette M. Garcı́a, Yu‐ya Ohnishi
Abstract
, 011021], a technique used to project the time-independent Schrodinger equation for ground- and excited-states in a subspace. To enable experimental demonstration of this algorithmic workflow, we deploy a sequence of error-mitigation techniques. We compute dipole structure factors and partial atomic charges along ground- and excited-state potential energy curves, revealing the occurrence of homo- and heterolytic fragmentation. This study is an important step towards the computational description of photo-dissociation on near-term quantum devices, as it can be generalized to other photodissociation processes and naturally extended in different ways to achieve more realistic simulations.