Dissipative quantum algorithms for excited-state quantum chemistry

Abstract:Electronic excited states are central to a vast array of physical and chemical phenomena, yet accurate and efficient methods for preparing them on quantum devices remain challenging and comparatively underexplored. We introduce a general dissipative algorithm for selectively preparing ab initio electronic excited states. The key idea is to recast excited-state preparation as an effective ground-state problem by suitably modifying the underlying Lindblad dynamics so that the target excited state becomes the unique steady state of a designed quantum channel. We develop three complementary strategies, tailored to different types of prior information about the excited state, such as symmetry and approximate energy. We demonstrate the effectiveness and versatility of these schemes through numerical simulations of atomic and molecular spectra, including valence excitations in prototypical planar conjugated molecules and transition-metal complexes. Taken together, these results provide a new pathway for advancing quantum simulation methods for realistic strongly correlated electronic systems.

Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

arXiv:2512.19870 [quant-ph]

(or arXiv:2512.19870v3 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2512.19870 Focus to learn more arXiv-issued DOI via DataCite

https://doi.org/10.1021/acs.jctc.6c01298 Focus to learn more DOI(s) linking to related resources

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