Our group is interested in the development of new quantum computing algorithms for Computational chemistry. We focus on :

  • algorithmic developments,
  • real-life quantum computer implementations on digital and analog computing systems,
  • GPU-accelerated quantum emulators developments.

The Hyperion-1 Quantum Emulator

  • This  software is able to emulate a quantum computer on classical hardware, conducting exact gate-based quantum simulations on (multi)GPU-accelerated supercomputing systems (in collaboration with Qubit Pharmaceuticals). Website coming soon.

Selected publications in Quantum Computing

      1. Calculating the ground state energy of benzene under spatial deformations with noisy quantum computing.
        W. Sennane, J.-P. Piquemal, M. J. Rančić, Phys. Rev. A, 2023, 107, 012416 [HAL][ArXiv]
        DOI: 10.1103/PhysRevA.107.012416
      2. Open Source Variational Quantum Eigensolver Extension of the Quantum Learning Machine (QLM) for Quantum Chemistry.
        M. Haidar,  M. J. Rančić, T. Ayral, Y. Maday, J.-P. Piquemal, WIREs Comp. Mol. Sci., 2023, e1664         (Open Access) [HAL][ArXiv]
        DOI: 10.1002/wcms.1664
      3. Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations.
        M. Haidar,         M. J. Rančić, Y. Maday, J.-P. Piquemal, J. Phys. Chem. A, 2023, 127, 15, 3543–3550 [HAL][ArXiv]
        DOI: 10.1021/acs.jpca.3c01753
      4. Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
        C. Feniou, M. Hassan, D. Traoré, E. Giner, Y. Maday, J.-P. Piquemal, Commun. Phys., 2023, 6, 192 (Open Access) [HAL][ArXiv][PDF]
        DOI: 10.1038/s42005-023-01312-y 
        Blog: Check our “Behind the paper” post on the Nature Physics community [LINK]
        Selected in the Editor’s Highlights – Communications Physics
      5. Sparse Quantum State Preparation for Strongly Correlated Systems.
        C.         Feniou, O. Adjoua, B. Claudon, J. Zylberman, E. Giner, J.-P. Piquemal, J. Phys. Chem. Lett., 2024, 15 (11), 3197–3205 (Front COVER) [HAL][ArXiv]
        DOI: 10.1021/acs.jpclett.3c03159
      6. Polylogarithmic-depth controlled-NOT gates without ancilla qubits.
        B. Claudon,  J. Zylberman, C. Feniou, F. Debbasch, A. Peruzzo, J.-P. Piquemal, Nat. Commun., 2024, 15, 5886 (Open Access) [HAL][ArXiv]
        DOI: 10.1038/s41467-024-50065-x
        Blog: Check our “Behind the paper” post on the Nature Physics community [LINK]
      7. Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery.
        M. D’Arcangelo, L.-Paul. Henry, L. Henriet, D. Loco, N. Gouraud, S. Angebault, J. Sueiro, J. Forêt, P. Monmarché, J.-P. Piquemal, Physical Review Research, 2024, 6, 043020 (Open Access)  [HAL][ArXiv]
        DOI: 10.1103/PhysRevResearch.6.043020
      8. Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction.
        D. Traore, O. Adjoua, C. Feniou, I.-M. Lygatsika, Y. Maday, E. Posenitskiy, K. Hammernik,  A. Peruzzo, J. Toulouse, E. Giner, J.-P. Piquemal,  Commun. Chem., 2024, 7, 269 (Open Access) [HAL][ArXiv]
        DOI: 10.1038/s42004-024-01348-3
        Blog: Check our “Behind the paper” post on the Nature Physics community [Link]
        also selected to appear in the Nature Portfolio collection: “Methodological developments in electronic structure theory and chemical dynamics“.
      9. Non-Iterative Disentangled Unitary Coupled-Cluster based on Lie-algebraic structure.
        M. Haidar,         O. Adjoua, S. Baddredine, A. Peruzzo, J.-P. Piquemal, Quantum Sci. Technol., 2025, 10, 025031  [HAL][ArXiv]
        DOI: 10.1088/2058-9565/adb3c5
      10. Greedy Gradient-free Adaptive Variational Quantum Algorithms on a Noisy Intermediate Scale Quantum Computer
        C. Feniou, M. Hassan, B. Claudon, A. Courtat, O. Adjoua, Y. Maday, J.-P. Piquemal, Scientific Reports, 2025, 15, 18689 (Open Access) [HAL][ArXiv]
        DOI: 10.1038/s41598-025-99962-1
        Blog: Check our “Behind the paper” post on the Nature Physics community [Link]
      11. Quantum Speedup for Nonreversible Markov Chains.
        B. Claudon, J.-P. Piquemal, P. Monmarché, 2025, in revision  [HAL][ArXiv]
        DOI: 10.48550/arXiv.2501.05868
      12. Quantum Circuits for the Metropolis-Hastings Algorithm
        B. Claudon, P. Rodenas-Ruiz, J.-P. Piquemal, P. Monmarché, 2025, [HAL][ArXiv]
        DOI: 10.48550/arXiv.2506.11576
      13. TBA

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Jean-Philip Piquemal