Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds

• URL: http://arxiv.org/abs/2510.00484v1
• Date: Wed, 01 Oct 2025 04:07:24 GMT
• Title: Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds
• Authors: Saurabh Shivpuje, Tanvi P. Gujarati, Richard Van, Frank C. Pickard IV, Triet Friedhoff, Ieva Liepuoniute, Wade Davis, Gavin O. Jones, Alexey Galda,
• Abstract summary: Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes.<n>In this work, we utilize a hybrid quantum-classical workflow for investigating carbene formation in representative diazirine-diazomethane systems.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Diazirines and diazo compounds are widely employed as photoreactive precursors for generating carbenes, key intermediates in chemical biology and materials science. However, computationally modeling their reaction pathways remains challenging due to a need for large active spaces and the requirement to accurately capture excited-state surfaces along with transition states and conical intersections. In this work, we utilize a hybrid quantum-classical workflow for investigating carbene formation in representative diazirine-diazomethane systems. Our approach leverages Sample-based Quantum Diagonalization (SQD) and its extended variant (Ext-SQD) for ground and excited-state analysis, combined with classical tools for geometry optimization, active-space selection, and diagnostic evaluation. Quantum computations were carried out on superconducting quantum processors, and results for both aliphatic and aryl-substituted diazirine-diazomethane pairs were benchmarked against established classical methods, including DFT, CCSD, CASCI, and SCI. SQD achieves accuracy surpassing the chemical accuracy threshold for nearly all stationary points on the potential energy surface of parent diazirine relative to the CASCI(12,10) reference, and remains close to chemical accuracy for phenyl-substituted diazirine in a (30,30) active space, with an average deviation of 1.1 kcal/mol relative to the SCI benchmark. SQD closely follows CASCI and SCI trends, showing consistent agreement. The findings demonstrate the promise of quantum computing frameworks in modeling photochemical transformations of electronically complex and pharmacologically relevant molecules.

Related papers

• Quantum Computing for Electronic Circular Dichroism Spectrum Prediction of Chiral Molecules [0.0]
  We introduce a variational quantum framework combined with the quantum equation of motion formalism to compute molecular properties and predict ECD spectra.<n>We demonstrate its efficient applicability on 12 clinically relevant chiral drug molecules accessing expanded active spaces.
  arXiv  Detail & Related papers  (2026-02-03T16:33:00Z)
• OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction [63.318434943975255]
  We introduce OXtal, a large-scale 100M parameter all-atom diffusion model that learns the conditional joint distribution over intramolecular conformations and periodic packing.<n>By leveraging a large dataset of 600K experimentally validated crystal structures, OXtal achieves orders-of-improvement over prior ab initio machine learning CSP methods.<n> OXtal attains over 80% packing similarity rate, demonstrating its ability to model both thermodynamic and kinetic regularities of molecular crystallization.
  arXiv  Detail & Related papers  (2025-12-07T20:46:30Z)
• Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure [6.554055153293176]
  We introduce a quantum-adapted extension to the Landau-Zener-Surface-Hopping NAMD.<n>We also develop a sub-microhartree-accurate PES calculation protocol.<n>This work paves the way for practical application of quantum computing in NAMD.
  arXiv  Detail & Related papers  (2025-12-02T03:34:00Z)
• Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework [0.0]
  This work combines Density Matrix Embedding Theory (DMET) with Sample-based Quantum Diagonalization (SQD) to compute ground-state energies of a set of natural ligand-like molecules.<n>The resulting embedded Hamiltonians are solved on IBM's Eagle R3 superconducting quantum hardware.<n>Results demonstrate that sample-based quantum methods, when integrated with a robust embedding framework, can reliably extend quantum computation towards simulation of chemically relevant molecular systems.
  arXiv  Detail & Related papers  (2025-11-27T06:50:52Z)
• Spin-state energetics of heme-related models with the variational quantum eigensolver [0.0]
  We present numerical calculations of the energetic separation between different spin states (single, triplet and quintet) for a simplified model of a deoxy-myoglobin using the variational quantum eigensolver (VQE) algorithm.<n>Our numerical simulations show that in the ideal case, the VQE algorithm is capable of reproducing spin-state energetics of strongly correlated systems.
  arXiv  Detail & Related papers  (2025-04-11T12:48:09Z)
• Surface Reaction Simulations for Battery Materials through Sample-Based Quantum Diagonalization and Local Embedding [0.04837072536850576]
  We apply a quantum embedding approach to study the Oxygen Reduction Reaction at Lithium battery electrode surfaces.<n>We show improved accuracy over Coupled Cluster Singles and Doubles calculations over ground state energies.
  arXiv  Detail & Related papers  (2025-03-13T22:17:29Z)
• Accurate quantum-centric simulations of supramolecular interactions [1.641227459215045]
  We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. Results mark significant progress in the application of quantum computing to chemical problems.
  arXiv  Detail & Related papers  (2024-10-11T19:25:47Z)
• A qubit-ADAPT Implementation for H$_2$ Molecules using an Explicitly Correlated Basis [28.279056210896716]
  In the era of non-fault tolerant quantum devices, ADAPT algorithms are considered to be a promising approach for assisting classical machines with finding solution on computationally hard problems. In this work, the ADAPT algorithm has been combined with a first-quantized formulation for the hydrogen molecule in Born-Oppenheimer approximation.
  arXiv  Detail & Related papers  (2023-08-14T16:44:29Z)
• Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer [50.24983453990065]
  We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer. We calculate the binding energy curve of diatomic systems by leveraging Xanadu's Strawberry Fields photonics library. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond.
  arXiv  Detail & Related papers  (2023-06-14T14:44:12Z)
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive [52.77024349608834]
  We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
  arXiv  Detail & Related papers  (2022-12-21T23:15:17Z)
• Studying chirality imbalance with quantum algorithms [62.997667081978825]
  We employ the (1+1) dimensional Nambu-Jona-Lasinio (NJL) model to study the chiral phase structure and chirality charge density of strongly interacting matter. By performing the Quantum imaginary time evolution (QITE) algorithm, we simulate the (1+1) dimensional NJL model on the lattice at various temperature $T$ and chemical potentials $mu$, $mu_5$.
  arXiv  Detail & Related papers  (2022-10-06T17:12:33Z)
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation [58.720142291102135]
  We present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer. We demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.
  arXiv  Detail & Related papers  (2021-06-22T18:00:00Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.