Characterizing Conical Intersections of Nucleobases on Quantum Computers

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Янв. 28, 2025

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

Язык: Английский

Unitary Block-Correlated Coupled Cluster Ansatz Based on the Generalized Valence Bond Wave Function for Quantum Simulation

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Апрель 22, 2025

Strongly correlated (SC) systems present significant challenges for classical quantum chemistry methods. Quantum computing, particularly the variational eigensolver (VQE), offers a promising framework to address these by inherently supporting exponentially large configuration spaces. However, its application SC remains limited due single-reference nature of widely used ansatzes such as unitary coupled cluster (UCC). To this challenge, we propose generalized valence bond-based block (GVB-UBCCC) method. This novel ansatz incorporates multiconfigurational bond (GVB) and accuracy (BCCC) methods, making it well-suited systems. We have implemented GVB-UBCCC method with up two-block correlation (GVB-UBCCC2) applied investigate ground-state energies several systems, including H4, water dimer, N2H2, S6, at most described 24 qubits. Our approach demonstrates that GVB-UBCCC2 can achieve more accurate than UCCSD in cases while requiring only O(N2) gates parameters, opposed O(N4) scaling UCCSD. The results highlight effectiveness potential advantages

Язык: Английский

SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm

Chemical Science, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 28, 2024

We present a hybrid quantum-classical approach that combines quantum and classical hardware to simulate the excited state dynamics of molecules.

Язык: Английский