My Publications

Recent Preprints______________________________________

1. V. Pouthier, S. Yalouz* (2026) Light-Induced Quantum-Self-Trapping of Vibrational Excitons in an Optical Cavity arXiv:2604.06142v1

2. L. Delafosse, V. Robert, S. Yalouz* (2026) Orthogonally Constrained CASSCF Framework: Newton-Raphson Orbital Optimization and Nuclear Gradients arXiv:2601.19699

Peer Reviewed Papers (29 in total)  ______________________________________

1.  O. bindech, S. Yalouz, V. Robert (2026) A State-Specific Iterative Decoupling Scheme Based on Perturbation Theory for Low-Energy Electronic States Electronic Structure 8 015005

2. E. Chiari, W. Makhlouf, L. Pepe, E. Koridon, J. Klein, B. Senjean, B. Lasorne, S. Yalouz* (2025). Ab Initio Polaritonic Chemistry on Diverse Quantum Computing Platforms: Ansatz circuit design for Qubit, Qudit, and Hybrid Qubit-Qumode Architectures. Physical Review A 1 2, 052433

3. V. Pouthier, S. Yalouz* (2025) Defect-Mediated Pairing and Dissociation of Strongly Correlated Electrons in Low Dimensional Lattices. Physical Review B 112, 125158 

4. P. Roseiro, N. Ben Amor, G. Novitchi, C. Train, S. Yalouz, V. Robert. (2025). Modulated Ligand-Ligand Exchange Coupling and Elusive Spinmerism in a Bis (verdazyl) iron (II) Complex. Inorganic Chemistry

5. S. Illésová, M. Beseda, S. Yalouz, B. Lasorne, B. Senjean. (2025). Transformation-free generation of a quasi-diabatic representation from the state-average orbital-optimized variational quantum eigensolver. Journal of Chemical Theory and Computation, 21, 11, 5457–5480

6. M. Beseda, S. Illésová, S. Yalouz, B. Senjean (2024). State-Averaged Orbital-Optimized VQE: A quantum algorithm for the democratic description of ground and excited electronic states Journal of Open Source Software, 9(101), 6036

7. P. Roseiro, A. Shah, S. Yalouz, V. Robert (2024). Interplay Between Spinmerism and Spin‐Orbit Coupling for a d2 Metal Ion in an Open‐Shell Ligand Field. ChemPhysChem, e202400914.

8. O. Bindech, B. Valentin, S. Yalouz*, V. Robert* (2024). Combining Effective Hamiltonians and Brillouin-Wigner Approach: A Perturbative Approach to Spectroscopy, Electronic Structure 6 045009

9. F. Cernatic, E. Fromager, S. Yalouz (2024) Fragment quantum embedding using the Householder transformation: A multi-state extension based on ensembles Journal of Chemical Physics 161, 124107

10. V. Pouthier, L. Pepe, S. Yalouz* (2024). Continuous-Time Quantum Walk in Glued Trees: Localized State-Mediated Almost Perfect Quantum-State Transfer Entropy, 26(6), 490

11. L. Delafosse, A. Hussein, S. Yalouz, V. Robert (2024). A Two-Step Rayleigh-Schrödinger Brillouin-Wigner Approach to Transition Energies Electronic Structure 6 015009. 

12. L. Pepe, V. Pouthier, S. Yalouz* (2024) Optimized excitonic transport mediated by local energy defects: survival of optimization laws in the presence of dephasing, Physical Review E 109 (1), 014303

13. P. Roseiro, S. Yalouz*, D. J. Brook, N. Ben Amor, V. Robert. (2023) Modifications of Tanabe-Sugano d6 Diagram Induced by Radical Ligand Field: Ab Initio Inspection of a Fe(II)-Verdazyl Molecular Complex Inorganic Chemistry 62 (14), 5737-5743

14. S. Yalouz*, V. Robert (2023). Orthogonally Constrained Orbital Optimization: assessing changes of optimal orbitals for orthogonal multi-reference states. Journal of Chemical Theory and Computation 19 (5), 1388-1392

15. B. Senjean, S. Yalouz*, M. Saubanère. (2023). Toward Density Functional Theory on Quantum Computers ? SciPost Physics 14 055

16. S. Yalouz*, M. R. Gullin, S. Sekaran (2022). QuantNBody: a Python package for quantum chemistry and physics to build and manipulate many-body operators and wave functions. Journal of Open Source Software, 7(80), 4759

17. S. Yalouz*, V. Pouthier (2022). The extended star graph as a light-harvesting-complex prototype: excitonic absorption speedup by peripheral energy defect tuning. Physical Review E 106, 064313 

18. S. Yalouz*, S. Sekaran, E. Fromager, M. Saubanère (2022). Quantum embedding of multi-orbital fragments using the Block-Householder-transformation. Journal of Chemical Physics 157, 214112 

19. P. Roseiro, L. Petit, V. Robert, S. Yalouz* (2022). Emergence of spinmerism for molecular spin-qubit generation. ChemPhysChem 2023, 24, e202200478 

20. B. Senjean, S. Yalouz, N. Nakatani, E. Fromager (2022). Reduced density matrix functional theory form an ab initio seniority zero wave function: exact and approximate formulation along adiabatic connexion paths. Physical Review A, 106, 032203.

21. S. Yalouz*,  E. Koridon, B. Senjean, B. Lasorne, F. Buda, L. Visscher (2022). Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver. Journal of Chemical Theory and Computation 18 (2), 776-794.

22. S. Yalouz*, B. Senjean, F. Miatto, V. Dunjko (2021). Encoding strongly-correlated many-boson wave functions on a photonic quantum computer: application to the attractive Bose-Hubbard model. Quantum, 5, 572.

23. E. Koridon, S. Yalouz*, B. Senjean, F. Buda, T.E. O'Brien, L. Visscher (2021). Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications. Physical Review Research, 3(3), 033127.

24. S. Yalouz*, B. Senjean, J. Günther, F. Buda, T.E. O’Brien, L. Visscher (2021). A state-averaged orbital-optimized hybrid quantum–classical algorithm for a democratic description of ground and excited states. Quantum Science and Technology, 6(2), 024004.

25. S. Yalouz, V. Pouthier (2020). Continuous-time quantum walk on an extended star graph: Disorder-enhanced trapping process. Physical Review E, 101(1), 012310.

26. S. Yalouz, V. Pouthier (2018). Continuous-time quantum walk on an extended star graph: Trapping and superradiance transition. Physical Review E, 97(2), 022304.

27. S. Yalouz, V. Pouthier, C. Falvo (2017). Exciton-phonon dynamics on complex networks: Comparison between a perturbative approach and exact calculations. Physical Review E, 96(2), 022304.

28. S. Yalouz, C. Falvo, V. Pouthier (2017). The excitonic qubit coupled with a phonon bath on a star graph: anomalous decoherence and coherence revivals. Quantum Information Processing, 16(6), 1-22.

29. S. Yalouz, V. Pouthier (2016). Exciton-phonon system on a star graph: A perturbative approach. Physical Review E, 93(5), 052306.