The dynamics of molecules and materials underlie how chemical bonds break and form, how energy and charge propagate, and how molecules respond to incoming pulses. Our understanding of these mechanisms is, however, incomplete in some cases. Experimental access is challenging on their natural femtosecond and sub-femtosecond timescales, and their dynamics can unfold beyond the Born-Oppenheimer approximation, so that electrons and nuclei can no longer be modeled as slaved to one another. To overcome this challenge, a complementary approach is the use of analog quantum simulators: physical systems engineered to directly emulate the Hamiltonian of interest. Within the AMO community, atomic platforms have demonstrated exceptional capabilities for studying many-body coherence and dissipation dynamics in real time, with early applications in condensed matter and lattice gauge theories. The question now is: can the benefits of atomic analog simulation extend into the field of quantum chemistry?

In this talk, I will present recent proposals in this direction. I will first discuss a platform based on ultracold fermionic molecules in optical lattices designed to simulate nonadiabatic effects of the kind encountered in molecular dynamics. Two rotational states are chosen to represent the simulated electronic and nuclear degrees of freedom, with their dipolar interactions reproducing the required attractive or repulsive couplings [1]. I will then turn to a second platform addressing high-harmonic generation, a regime that has so far eluded cold-atom simulation. By establishing a mapping between attoscience parameters and those of atomic traps, we propose an experimental protocol to access the HHG emission spectrum under conditions roughly twelve orders of magnitude slower than the original process [2].

[1] JAL, A González-Tudela, JI Cirac. PRL 135 (13), 133402 (2025)
[2] JAL, et al. PRX Quantum 5 (1), 010328 (2024)