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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.

Accurate modeling of quantum systems interacting with environments requires addressing non-unitary dynamics, which significantly complicates computational approaches. In this work, we enhance an open quantum system (OQS) theory using density-matrix purification, enabling a unitary description of dynamics by entangling the system with an environment of equal dimension. We first establish the connection between density-matrix purification and conventional OQS methods. We then demonstrate the standalone applicability of purification theory by deriving system-environment interactions from fundamental design principles. Using model systems, we show that the purification approach extends beyond the complete positivity condition and effectively models both Markovian and non-Markovian dynamics. Finally, we implement density-matrix purification on a quantum simulator, illustrating its capability to map non-unitary OQS dynamics onto a unitary framework suitable for quantum computers.

We present an exact ansatz for the eigenstate problem of mixed fermion-boson systems that can be implemented on quantum devices. Based on a generalization of the electronic contracted Schr\"odinger equation (CSE), our approach guides a trial wave function to the ground state of any arbitrary mixed Hamiltonian by directly measuring residuals of the mixed CSE on a quantum device. Unlike density-functional and coupled-cluster theories applied to electron-phonon or electron-photon systems, the accuracy of our approach is not limited by the unknown exchange-correlation functional or the uncontrolled form of the exponential ansatz. To test the performance of the method, we study the Tavis-Cummings model, commonly used in polaritonic quantum chemistry. Our results demonstrate that the CSE is a powerful tool in the development of quantum algorithms for solving general fermion-boson many-body problems.