Simulation of unimolecular fluoromethane dissociation on a quantum computer using the cascaded variational quantum eigensolver algorithm
Year: 2026
Type: article
Abstract: Simulating chemical reactions on quantum computers has the potential to offer insight that cannot be gained practically from conventional quantum-chemical approaches on classical computers. This is because quantum computing provides a platform for efficient, high-level electronic structure calculations that approach the full configuration interaction (FCI) limit. Herein we apply the cascaded variational eigensolver (CVQE) algorithm to simulate the unimolecular dissociation of fluoromethane (CH 3 F) by two pathways: (1) CH 3 F → CH 2 + HF and (2) CH 3 F → CHF + H 2 . We compare the results of CVQE calculations on the ibm_torino quantum computer to Hartree-Fock and FCI calculations on a classical computer. Our results suggest that quantum computing with CVQE can provide high-level electronic structure information for chemical reactions and other cases that require the simulation of multiple geometries.
Source: APS Open Science
DOI: 10.1103/1ljr-8zrf
Institution: United States Naval Research Laboratory
Language: English
Subfield: Artificial Intelligence
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W7204263586