Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor

• URL: http://arxiv.org/abs/2208.02414v3
• Date: Thu, 3 Aug 2023 19:21:14 GMT
• Title: Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor
• Authors: Mario Motta, Gavin O. Jones, Julia E. Rice, Tanvi P. Gujarati, Rei Sakuma, Ieva Liepuoniute, Jeannette M. Garcia and Yu-ya Ohnishi
• Abstract summary: This study is an important step toward the computational description of photo-dissociation on near-term quantum devices. It can be generalized to other photodissociation processes and naturally extended in different ways to achieve more realistic simulations.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant molecular fragmentation pathways in photo-dissociation experiments of light-sensitive compounds, like sulfonium-based photo-acid generators used in photolithography. Here we simulate the static and dynamic electronic structure of the H$_3$S$^+$ molecule, taken as a minimal model of a triply-bonded sulfur cation, on a superconducting quantum processor of the IBM Falcon architecture. To this end, we generalize a qubit reduction technique termed entanglement forging or EF [A. Eddins et al., Phys. Rev. X Quantum, 3, 010309 (2022)], currently restricted to the evaluation of ground-state energies, to the treatment of molecular properties. While, in a conventional quantum simulation, a qubit represents a spin-orbital, within EF a qubit represents a spatial orbital, reducing the number of required qubits by half. We combine the generalized EF with quantum subspace expansion [W. Colless et al, Phys. Rev. X 8, 011021 (2018)], 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 the ground- and excited-state potential energy curves, revealing the occurrence of homo- and heterolytic fragmentation. This study is an important step toward 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.

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