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Nov 18 – 21, 2025
Montpellier
Europe/Paris timezone

Efficient Molecular Spectroscopy via Hybrid Subspace Methods

Nov 20, 2025, 4:35 PM
45m
Contributed Talk (45min including questions)

Speaker

Alessandro Santini (CPHT école polytechnique)

Description

We propose a hybrid classical–quantum protocol for zero-temperature dynamical correlation functions and excitation spectra of interacting molecular systems. A classical ansatz (MPS or NQS) prepares an approximate ground state; after applying a probe operator, we sample configurations from the perturbed state. Short-time, shallow-circuit evolutions on quantum hardware identify small, dynamically relevant subspaces; projecting the Hamiltonian onto these subspaces enables accurate long-time classical propagation and high-resolution spectra without ground-state preparation on hardware. To tackle sharply peaked wavefunctions in ab-initio quantum chemistry, we introduce an adaptive sampling scheme for NQS that stabilizes and accelerates the variational optimization underlying the classical ground-state preparation.

Authors

Alessandro Santini (CPHT école polytechnique) Filippo Vicentini (Ecole Polytechnique)

Presentation materials