A hybrid quantum algorithm to detect conical intersections

Autor: Emiel Koridon, Joana Fraxanet, Alexandre Dauphin, Lucas Visscher, Thomas E. O'Brien, Stefano Polla

Publikováno v: Quantum, Vol 8, p 1259 (2024)

Conical intersections are topologically protected crossings between the potential energy surfaces of a molecular Hamiltonian, known to play an important role in chemical processes such as photoisomerization and non-radiative relaxation. They are char

Externí odkaz: https://doaj.org/article/651262c037544932b753a81bd707dce0

Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver

Autor: Saad Yalouz, Emiel Koridon, Bruno Senjean, Benjamin Lasorne, Francesco Buda, Lucas Visscher

Publikováno v: Journal of Chemical Theory and Computation, 18(2), 776-794
Yalouz, S, Koridon, E, Senjean, B, Lasorne, B, Buda, F & Visscher, L 2022, ' Analytical Nonadiabatic Couplings and Gradients within the State-Averaged Orbital-Optimized Variational Quantum Eigensolver ', Journal of chemical theory and computation, vol. 18, no. 2, pp. 776-794 . https://doi.org/10.1021/acs.jctc.1c00995
Journal of chemical theory and computation, 18(2), 776-794. American Chemical Society

In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref. [S. Yalouz et al. ,Quantum Sci. Technol. 6, 024004 (2021).]). Motiva

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f908d707104371b31ae6b5c1ec0f814e
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