2024/10/24 by Yuchen Wang, Wang, Yuchen, Cameron Cianci +17 · 1 citation
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Quantum-Dot Cellular Automata
paper · pdf · doi:10.48550/arxiv.2410.18910
openalex publication_date 2024/10/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
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.