Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

TL;DR

This paper demonstrates how ultracold atoms in optical lattices can be used as highly tunable quantum simulators to emulate molecular orbitals and electronic dynamics, providing new insights into molecular physics.

Contribution

It introduces a novel method to image three-dimensional molecular orbitals using ultracold atoms and explores their potential for studying electronic structure and dynamics.

Findings

High-resolution imaging of molecular orbitals possible with ultracold atoms

Tunable interactions allow control over localization and spin order

Time-resolved monitoring of electronic dynamics demonstrated

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.