Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur
  Batteries
Quantum chemistry simulations of some industrially relevant molecules are
reported, employing variational quantum algorithms for near-term quantum
devices. The energies and dipole moments are calculated along the dissociation
curves for lithium hydride (LiH), hydrogen sulfide, lithium hydrogen sulfide
and lithium sulfide. In all cases we focus on the breaking of a single bond, to
obtain information about the stability of the molecular species being
investigated. We calculate energies and a variety of electrostatic properties
of these molecules using classical simulators of quantum devices, with up to 21
qubits for lithium sulfide. Moreover, we calculate the ground-state energy and
dipole moment along the dissociation pathway of LiH using IBM quantum devices.
This is the first example, to the best of our knowledge, of dipole moment
calculations being performed on quantum hardware.
Julia E. Rice Tanvi P. Gujarati Tyler Y. Takeshita Joe Latone Mario Motta Andreas Hintennach Jeannette M. Garcia