Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries

Abstract

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.

7 pages, 10 figures

References in corpus (6)

• Simulated Quantum Computation of Molecular Energies
• Quantum algorithms for quantum chemistry and quantum materials science
• Simulating chemistry using quantum computers
• Hardware Efficient Quantum Algorithms for Vibrational Structure Calculations
• Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
• Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers

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