Characterizing Conical Intersections of Nucleobases on Quantum Computers

• DOI: 10.1021/acs.jctc.4c01434
• Publication Date: 2025-01-28T15:54:59Z
• Authors: Yuchen Wang; Cameron Cianci; Irma Avdic; Rishab Dutta; Samuel Warren; Brandon Allen; Nam P. Vu; Lea F. Santos; Victor S. Batista; David A. Mazziotti
• Keywords: Chemical Physics (physics.chem-ph); Quantum Physics; Physics - Chemical Physics; FOS: Physical sciences; Computational Physics (physics.comp-ph); Quantum Physics (quant-ph); Physics - Computational Physics

Hybrid quantum-classical computing algorithms offer significant potential for accelerating the calculation of the electronic structure of strongly correlated molecules. In this work, we present the first quantum simulation of conical intersections (CIs) in a biomolecule, cytosine, using a superconducting quantum computer. We apply the Contracted Quantum Eigensolver (CQE) -- with comparisons to conventional Variational Quantum Deflation (VQD) -- to compute the near-degenerate ground and excited states associated with the conical intersection, a key feature governing the photostability of DNA and RNA. The CQE is based on an exact ansatz for many-electron molecules in the absence of noise -- a critically important property for resolving strongly correlated states at CIs. Both methods demonstrate promising accuracy when compared with exact diagonalization, even on noisy intermediate-scale quantum computers, highlighting their potential for advancing the understanding of photochemical and photobiological processes. The ability to simulate these intersections is critical for advancing our knowledge of biological processes like DNA repair and mutation, with potential implications for molecular biology and medical research.