Abstract
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated pi electron system with special regard to localization and spin order. The dynamical time scales of ultracold atom simulators are on the order of milliseconds, which allows for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated pi system of the artificial benzene molecule.
Highlights
The structure of molecules is usually determined by x-ray or electron diffraction
We demonstrate that ultracold atoms can serve as a tunable model system allowing the investigation of open questions in molecular physics
On the basis of this subsystem, we reveal that ultracold atom simulators promise unique insight into electronic femtosecond dynamics
Summary
The structure of molecules is usually determined by x-ray or electron diffraction. Current advances with femtosecond pulses allow for the time-resolved observation of the atomic positions [1]. Experimental access to the electronic structure of molecules and their dynamics is essential because even for relatively small molecules the full many-particle problem is not computable using classical computers. This has brought forward the idea of quantum computation for molecules [8,9]. We show that ultracold atoms can be employed as a quantum simulator for molecules using existing experimental techniques. For the nonsolvable interacting problem, ultracold atoms can serve as a quantum simulator for static and dynamical electronic properties in molecules. (b) Calculated molecular single-particle orbitals of the artificial benzene molecule with low-lying s orbitals (1–6) on the inner “C” ring, hybridized sp orbitals (7–18, 25–30) including the adjacent “H” atoms, and pz orbitals (19–24) forming a conjugated π system. We explain how to use the outstanding tunability of interaction and potential for studying electronic interactions and the dynamics in artificial molecules
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