Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:2503.23464 · Physical Review Letters

Optical Lattice Quantum Simulator of Dynamics beyond Born-Oppenheimer

Javier Argüello-Luengo, Alejandro González-Tudela, J. I. Cirac

Published Sep 5, 2025• 1 citation
arXivHTMLPDF

Abstract

Here, we propose a platform based on ultracold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two rotational states as the simulated electronic or nuclear degrees of freedom, in which their dipolar interactions induce the required attractive or repulsive interactions between them. We benchmark our proposal by studying the scattering of an electron or a proton against a hydrogen atom, showing the effect of electronic exchange and inelastic ionization as the mass ratio between the simulated nuclei and electrons-a tunable experimental parameter in our simulator-becomes comparable. These benchmarks illustrate how the simulator can qualitatively emulate phenomena like those appearing in molecular dynamical problems even if the simulated interaction occurs in two dimensions with a dipolar scaling. Beyond the molecular implementation proposed here, our proposal can be readily extrapolated to other atomic platforms, e.g., based on fermionic Rydberg atoms.

DOI
10.1103/x5cd-fbj8

Related papers

Rydberg atom arrays as quantum simulators for molecular dynamics

Simon Euchner, Igor Lesanovsky

Rydberg atoms held in optical tweezer arrays combine vibrational and electronic degrees of freedom that can be coupled and manipulated at a microscopic level. This opens opportunities for the quantum simulation of artificial molecular systems and offers in particular a platform for probing complex vibronic dynamics in controlled settings with increasing complexity. Tailored interatomic interactions and electron-phonon couplings yield handles for designing electronic state manifolds, for studying structural transitions, and for exploring nonclassical vibrational states near molecular instabilities. Furthermore, this quantum simulator opens opportunities for testing and quantifying the validity of fundamental concepts, such as the Born-Oppenheimer approximation and quantum corrections to it.

arXiv:2506.09865•Physical Review Research•Aug 27, 2025•5 citations

Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

Dirk-Sören Lühmann, Christof Weitenberg, K. Sengstock

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 threedimensional 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 π 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 π system of the artificial benzene molecule.

arXiv:1503.06228•Physical Review X•Aug 17, 2015•23 citations

Resonances in ultracold dipolar atomic and molecular gases

Bruno Schulz, Simon Sala, Alejandro Sáenz

A previously developed approach for the numerical treatment of two particles that are confined in a finite optical-lattice potential and interact via an arbitrary isotropic interaction potential has been extended to incorporate an additional anisotropic dipole–dipole interaction (DDI). The interplay of a model but realistic short-range Born–Oppenheimer potential and the DDI for two confined particles is investigated. A variation of the strength of the DDI leads to diverse resonance phenomena. In a harmonic confinement potential some resonances show similarities to s -wave scattering resonances while in an anharmonic trapping potential like the one of an optical lattice additional inelastic confinement-induced dipolar resonances occur. The latter are due to a coupling of the relative and center-of-mass motion caused by the anharmonicity of the external confinement.

arXiv:1412.3083•New Journal of Physics•Jun 1, 2015•8 citations

Quantum simulation of two-dimensional quantum chemistry in optical lattices

Javier Argüello-Luengo, Alejandro González-Tudela, Tao Shi +2 more

The authors propose to explore the electronic states of chemistry models using fermionic cold atoms trapped in an optical lattice as a simulator. They show that different schemes can be used to induce an effective repulsion among these simulated electrons, and numerically benchmark the effect of discretization for simple molecules.

arXiv:2002.09373•Physical Review Research•Oct 16, 2020•16 citations

Engineering analog quantum chemistry Hamiltonians using cold atoms in optical lattices

Javier Argüello-Luengo, Tao Shi, Alejandro González-Tudela

Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work [J. Arg\"uello-Luengo et al., Nature (London) 574, 215 (2019)], ultracold fermionic atoms have been proposed for this purpose by showing us how to simulate in an analog way the quantum chemistry Hamiltonian projected in a lattice basis set. Here, we continue exploring this path and go beyond these results in several ways. First, we numerically benchmark the working conditions of the analog simulator and find less demanding experimental setups where chemistry-like behavior in three dimensions can still be observed. We also provide a deeper understanding of the errors of the simulation appearing due to discretization and finite-size effects and provide a way to mitigate them. Finally, we benchmark the simulator characterizing the behavior of two-electron atoms (He) and molecules (${\mathrm{HeH}}^{+}$) beyond the example considered in the original work.

arXiv:2011.14113•Physical Review A•Apr 14, 2021•7 citations

Ultralarge Rydberg dimers in optical lattices

B. Vaucher, S. J. Thwaite, Dieter Jaksch

We investigate the dynamics of Rydberg electrons excited from the ground state of ultracold atoms trapped in an optical lattice. We first consider a lattice comprising an array of double-well potentials, where each double well is occupied by two ultracold atoms. We demonstrate the existence of molecular states with equilibrium distances of the order of experimentally attainable interwell spacings and binding energies of the order of ${10}^{3}\phantom{\rule{0.3em}{0ex}}\mathrm{GHz}$. We also consider the situation whereby ground-state atoms trapped in an optical lattice are collectively excited to Rydberg levels, such that the charge-density distributions of neighboring atoms overlap. We compute the hopping rate and interaction matrix elements between highly excited electrons separated by distances comparable to typical lattice spacings. Such systems have tunable interaction parameters and a temperature $\ensuremath{\sim}{10}^{4}$ times smaller than the Fermi temperature, making them potentially attractive for the study and simulation of strongly correlated electronic systems.

arXiv:0808.2254•Physical Review A•Oct 20, 2008•11 citations
Here, we propose a platform based on ultracold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two rotational states as the simulated electronic or nuclear degrees of freedom, in which their dipolar interactions induce the required attractive or repulsive interactions between them. We benchmark our proposal by studying the scattering of an electron or a proton against a hydrogen atom, showing the effect of electronic exchange and inelastic ionization as the mass ratio between the simulated nuclei and electrons-a tunable experimental parameter in our simulator-becomes comparable. These benchmarks illustrate how the simulator can qualitatively emulate phenomena like those appearing in molecular dynamical problems even if the simulated interaction occurs in two dimensions with a dipolar scaling. Beyond the molecular implementation proposed here, our proposal can be readily extrapolated to other atomic platforms, e.g., based on fermionic Rydberg atoms.
Rydberg atoms held in optical tweezer arrays combine vibrational and electronic degrees of freedom that can be coupled and manipulated at a microscopic level. This opens opportunities for the quantum simulation of artificial molecular systems and offers in particular a platform for probing complex vibronic dynamics in controlled settings with increasing complexity. Tailored interatomic interactions and electron-phonon couplings yield handles for designing electronic state manifolds, for studying structural transitions, and for exploring nonclassical vibrational states near molecular instabilities. Furthermore, this quantum simulator opens opportunities for testing and quantifying the validity of fundamental concepts, such as the Born-Oppenheimer approximation and quantum corrections to it.
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 threedimensional 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 π 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 π system of the artificial benzene molecule.
A previously developed approach for the numerical treatment of two particles that are confined in a finite optical-lattice potential and interact via an arbitrary isotropic interaction potential has been extended to incorporate an additional anisotropic dipole–dipole interaction (DDI). The interplay of a model but realistic short-range Born–Oppenheimer potential and the DDI for two confined particles is investigated. A variation of the strength of the DDI leads to diverse resonance phenomena. In a harmonic confinement potential some resonances show similarities to s -wave scattering resonances while in an anharmonic trapping potential like the one of an optical lattice additional inelastic confinement-induced dipolar resonances occur. The latter are due to a coupling of the relative and center-of-mass motion caused by the anharmonicity of the external confinement.
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work [J. Arg\"uello-Luengo et al., Nature (London) 574, 215 (2019)], ultracold fermionic atoms have been proposed for this purpose by showing us how to simulate in an analog way the quantum chemistry Hamiltonian projected in a lattice basis set. Here, we continue exploring this path and go beyond these results in several ways. First, we numerically benchmark the working conditions of the analog simulator and find less demanding experimental setups where chemistry-like behavior in three dimensions can still be observed. We also provide a deeper understanding of the errors of the simulation appearing due to discretization and finite-size effects and provide a way to mitigate them. Finally, we benchmark the simulator characterizing the behavior of two-electron atoms (He) and molecules (HeH+{\mathrm{HeH}}^{+}HeH+) beyond the example considered in the original work.
We investigate the dynamics of Rydberg electrons excited from the ground state of ultracold atoms trapped in an optical lattice. We first consider a lattice comprising an array of double-well potentials, where each double well is occupied by two ultracold atoms. We demonstrate the existence of molecular states with equilibrium distances of the order of experimentally attainable interwell spacings and binding energies of the order of 103GHz{10}^{3}\phantom{\rule{0.3em}{0ex}}\mathrm{GHz}103GHz. We also consider the situation whereby ground-state atoms trapped in an optical lattice are collectively excited to Rydberg levels, such that the charge-density distributions of neighboring atoms overlap. We compute the hopping rate and interaction matrix elements between highly excited electrons separated by distances comparable to typical lattice spacings. Such systems have tunable interaction parameters and a temperature $\ensuremath{\sim}{10}^{4}$ times smaller than the Fermi temperature, making them potentially attractive for the study and simulation of strongly correlated electronic systems.