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:1703.02812 · Physical Review Letters

Unraveling the Structure of Ultracold Mesoscopic Collinear Molecular Ions

J. M. Schurer, Antonio Negretti, Peter Schmelcher

Published Aug 8, 2017• 52 citations
arXivHTMLPDF

Abstract

We present an in-depth many-body investigation of the so-called mesoscopic molecular ions that can buildup when an ion is immersed into an atomic Bose-Einstein condensate in one dimension. To this end, we employ the multilayer multiconfiguration time-dependent Hartree method for mixtures of ultracold bosonic species for solving the underlying many-body Schrödinger equation. This enables us to unravel the actual structure of such massive charged molecules from a microscopic perspective. Laying out their phase diagram with respect to atom number and interatomic interaction strength, we determine the maximal number of atoms bound to the ion and reveal spatial densities and molecular properties. Interestingly, we observe a strong interaction-induced localization, especially for the ion, that we explain by the generation of a large effective mass, similarly to ions in liquid Helium. Finally, we predict the dynamical response of the ion to small perturbations. Our results provide clear evidence for the importance of quantum correlations, as we demonstrate by benchmarking them with wave function ansatz classes employed in the literature.

DOI
10.1103/physrevlett.119.063001

Related papers

Charged Polarons and Molecules in a Bose-Einstein Condensate

E.R. Christensen, Arturo Camacho-Guardian, Georg M. Bruun

Ultracold hybrid ion-atom gases represent an exciting frontier for quantum simulation offering a new set of functionalities and control. Here, we study a mobile ion immersed in a Bose-Einstein condensate and show that the long-range nature of the ion-atom interaction gives rise to an intricate interplay between few- and many-body physics. This leads to the existence of several polaronic and molecular states due to the binding of an increasing number of bosons to the ion, which is well beyond what can be described by a short-range pseudopotential. We use a complementary set of techniques including a variational ansatz and field theory to describe this rich physics and calculate the full spectral response of the ion. It follows from thermodynamic arguments that the ion-atom interaction leads to a mesoscopic dressing cloud of the polarons, and a simplified model demonstrates that the spectral weight of the molecules scale with increasing powers of the density. We finally calculate the quantum dynamics of the ion after a quench experiment.

arXiv:2012.11436•Physical Review Letters•Jun 16, 2021•41 citations

Ionic polaron in a Bose-Einstein condensate

Grigory E. Astrakharchik, Luis A. Peña Ardila, Richard Schmidt +2 more

Abstract The presence of strong interactions in a many-body quantum system can lead to a variety of exotic effects. Here we show that even in a comparatively simple setup consisting of a charged impurity in a weakly interacting bosonic medium the competition of length scales gives rise to a highly correlated mesoscopic state. Using quantum Monte Carlo simulations, we unravel its vastly different polaronic properties compared to neutral quantum impurities. Moreover, we identify a transition between the regime amenable to conventional perturbative treatment in the limit of weak atom-ion interactions and a many-body bound state with vanishing quasi-particle residue composed of hundreds of atoms. In order to analyze the structure of the corresponding states, we examine the atom-ion and atom-atom correlation functions which both show nontrivial properties. Our findings are directly relevant to experiments using hybrid atom-ion setups that have recently attained the ultracold regime.

arXiv:2005.12033•Communications Physics•May 11, 2021•54 citations

Capture dynamics of ultracold atoms in the presence of an impurity ion

J M Schurer, Antonio Negretti, P Schmelcher

We explore the quantum dynamics of a one-dimensional trapped ultracold ensemble of bosonic atoms triggered by the sudden creation of a single ion. The numerical simulations are performed by means of the ab initio multiconfiguration time-dependent Hartree method for bosons which takes into account all correlations. The dynamics is analyzed via a cluster expansion approach, adapted to bosonic systems of fixed particle number, which provides a comprehensive understanding of the occurring many-body processes. After a transient during which the atomic ensemble separates into fractions which are unbound and bound with respect to the ion, we observe an oscillation in the atomic density which we attribute to the additional length and energy scale induced by the attractive long-range atom–ion interaction. This oscillation is shown to be the main source of spatial coherence and population transfer between the bound and the unbound atomic fraction. Moreover, the dynamics exhibits collapse and revival behavior caused by the dynamical build-up of two-particle correlations demonstrating that a beyond mean-field description is indispensable.

arXiv:1505.00166•New Journal of Physics•Aug 13, 2015•30 citations

Correlation induced localization of lattice trapped bosons coupled to a Bose–Einstein condensate

Kevin Keiler, Sven Krönke, Peter Schmelcher

We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb–Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including all relevant correlations beyond the standard mean-field approach. To achieve this, we use the multi-configuration time-dependent Hartree method for mixtures (ML-MCTDHX). Increasing the lattice depth and the interspecies interaction strength, the wave function undergoes a transition from an uncorrelated to a highly correlated state, which manifests itself in the localization of the lattice atoms in the latter regime. For small interspecies couplings, we identify the process responsible for this cross-over in a single-particle-like picture. Moreover, we give a full characterization of the wave function's structure in both regimes, using Bloch and Wannier states of the lowest band, and we find an order parameter, which can be exploited as a corresponding experimental signature. To deepen the understanding, we use an effective Hamiltonian approach, which introduces an induced interaction and is valid for small interspecies interaction. We finally compare the ansatz of the effective Hamiltonian with the results of the ML-MCTDHX simulations.

arXiv:1712.05189•New Journal of Physics•Mar 12, 2018•13 citations

Ground-state properties of ultracold trapped bosons with an immersed ionic impurity

J. M. Schurer, Peter Schmelcher, Antonio Negretti

We consider a trapped atomic ensemble of interacting bosons in the presence of a single trapped ion in a quasi-one-dimensional geometry. Our study is carried out by means of the newly developed multilayer-multiconfiguration time-dependent Hartree method for bosons, a numerical exact approach to simulate quantum many-body dynamics. In particular, we are interested in the scenario by which the ion is so strongly trapped that its motion can be effectively neglected. This enables us to focus on the atomic ensemble only. With the development of a model potential for the atom-ion interaction, we are able to numerically obtain the exact many-body ground state of the atomic ensemble in the presence of an ion. We analyze the influence of the atom number and the atom-atom interaction on the ground-state properties. Interestingly, for weakly interacting atoms, we find that the ion impedes the transition from the ideal gas behavior to the Thomas-Fermi limit. Furthermore, we show that this effect can be exploited to infer the presence of the ion both in the momentum distribution of the atomic cloud and by observing the interference fringes occurring during an expansion of the quantum gas. In the strong interacting regime, the ion modifies the fragmentation process in dependence of the atom number parity which allows a clear identification of the latter in expansion experiments. Hence, we propose in both regimes experimentally viable strategies to assess the impact of the ion on the many-body state of the atomic gas. This study serves as the first building block for systematically investigating the many-body physics of such hybrid system.

arXiv:1407.3575•Physical Review A•Sep 2, 2014•43 citations

Self-limiting electrostriction of a single ion in an ultracold polar gas: From mesoscopic ions to crystalline molecular rings

R. Shi, Saajid Chowdhury, Leon Karpa +1 more

We investigate the self-assembly of polar molecules around a single ion immersed in an ultracold, dilute two-dimensional molecular gas. The ion aligns and attracts the molecules through charge-dipole interactions, producing a strong electrostrictive accumulation around the impurity, while intermolecular repulsion limits further densification and favors spatially extended configurations. By combining global optimization with diffusion Monte Carlo, we calculate the evaporation energy as a function of the number of molecules bound to the ion. In contrast to conventional charged and van der Waals clusters, the evaporation energy exhibits a plateau-like dependence on cluster size, reflecting the sequential formation of concentric molecular rings. These structures are governed by the topology of the ion's electric field and by the competition between attractive ion-molecule interactions, repulsive intra-ring interactions, and attractive correlations between neighboring rings, rather than by conventional coordination or icosahedral packing. In the weak-interaction regime, the resulting structures form extended mesoscopic molecular ions, whereas stronger interactions produce increasingly rigid, crystal-like molecular rings. We further analyze their stability against thermal perturbations and the time-dependent ion trap and find that a broad range of clusters remain stable under experimentally relevant conditions. The intermolecular repulsion and dipolar geometry also suppress close-range ion-molecule encounters, suggesting an intrinsic shielding mechanism. Our results establish ion-bound polar-molecule clusters as a distinct class of mesoscopic molecular ions and open a route to studying charged impurities in quantum baths with anisotropic interactions.

arXiv:2608.20489•Aug 20, 2026•0 citations
We present an in-depth many-body investigation of the so-called mesoscopic molecular ions that can buildup when an ion is immersed into an atomic Bose-Einstein condensate in one dimension. To this end, we employ the multilayer multiconfiguration time-dependent Hartree method for mixtures of ultracold bosonic species for solving the underlying many-body Schrödinger equation. This enables us to unravel the actual structure of such massive charged molecules from a microscopic perspective. Laying out their phase diagram with respect to atom number and interatomic interaction strength, we determine the maximal number of atoms bound to the ion and reveal spatial densities and molecular properties. Interestingly, we observe a strong interaction-induced localization, especially for the ion, that we explain by the generation of a large effective mass, similarly to ions in liquid Helium. Finally, we predict the dynamical response of the ion to small perturbations. Our results provide clear evidence for the importance of quantum correlations, as we demonstrate by benchmarking them with wave function ansatz classes employed in the literature.
Ultracold hybrid ion-atom gases represent an exciting frontier for quantum simulation offering a new set of functionalities and control. Here, we study a mobile ion immersed in a Bose-Einstein condensate and show that the long-range nature of the ion-atom interaction gives rise to an intricate interplay between few- and many-body physics. This leads to the existence of several polaronic and molecular states due to the binding of an increasing number of bosons to the ion, which is well beyond what can be described by a short-range pseudopotential. We use a complementary set of techniques including a variational ansatz and field theory to describe this rich physics and calculate the full spectral response of the ion. It follows from thermodynamic arguments that the ion-atom interaction leads to a mesoscopic dressing cloud of the polarons, and a simplified model demonstrates that the spectral weight of the molecules scale with increasing powers of the density. We finally calculate the quantum dynamics of the ion after a quench experiment.
Abstract The presence of strong interactions in a many-body quantum system can lead to a variety of exotic effects. Here we show that even in a comparatively simple setup consisting of a charged impurity in a weakly interacting bosonic medium the competition of length scales gives rise to a highly correlated mesoscopic state. Using quantum Monte Carlo simulations, we unravel its vastly different polaronic properties compared to neutral quantum impurities. Moreover, we identify a transition between the regime amenable to conventional perturbative treatment in the limit of weak atom-ion interactions and a many-body bound state with vanishing quasi-particle residue composed of hundreds of atoms. In order to analyze the structure of the corresponding states, we examine the atom-ion and atom-atom correlation functions which both show nontrivial properties. Our findings are directly relevant to experiments using hybrid atom-ion setups that have recently attained the ultracold regime.
We explore the quantum dynamics of a one-dimensional trapped ultracold ensemble of bosonic atoms triggered by the sudden creation of a single ion. The numerical simulations are performed by means of the ab initio multiconfiguration time-dependent Hartree method for bosons which takes into account all correlations. The dynamics is analyzed via a cluster expansion approach, adapted to bosonic systems of fixed particle number, which provides a comprehensive understanding of the occurring many-body processes. After a transient during which the atomic ensemble separates into fractions which are unbound and bound with respect to the ion, we observe an oscillation in the atomic density which we attribute to the additional length and energy scale induced by the attractive long-range atom–ion interaction. This oscillation is shown to be the main source of spatial coherence and population transfer between the bound and the unbound atomic fraction. Moreover, the dynamics exhibits collapse and revival behavior caused by the dynamical build-up of two-particle correlations demonstrating that a beyond mean-field description is indispensable.
We investigate the ground state properties of a lattice trapped bosonic system coupled to a Lieb–Liniger type gas. Our main goal is the description and in depth exploration and analysis of the two-species many-body quantum system including all relevant correlations beyond the standard mean-field approach. To achieve this, we use the multi-configuration time-dependent Hartree method for mixtures (ML-MCTDHX). Increasing the lattice depth and the interspecies interaction strength, the wave function undergoes a transition from an uncorrelated to a highly correlated state, which manifests itself in the localization of the lattice atoms in the latter regime. For small interspecies couplings, we identify the process responsible for this cross-over in a single-particle-like picture. Moreover, we give a full characterization of the wave function's structure in both regimes, using Bloch and Wannier states of the lowest band, and we find an order parameter, which can be exploited as a corresponding experimental signature. To deepen the understanding, we use an effective Hamiltonian approach, which introduces an induced interaction and is valid for small interspecies interaction. We finally compare the ansatz of the effective Hamiltonian with the results of the ML-MCTDHX simulations.
We consider a trapped atomic ensemble of interacting bosons in the presence of a single trapped ion in a quasi-one-dimensional geometry. Our study is carried out by means of the newly developed multilayer-multiconfiguration time-dependent Hartree method for bosons, a numerical exact approach to simulate quantum many-body dynamics. In particular, we are interested in the scenario by which the ion is so strongly trapped that its motion can be effectively neglected. This enables us to focus on the atomic ensemble only. With the development of a model potential for the atom-ion interaction, we are able to numerically obtain the exact many-body ground state of the atomic ensemble in the presence of an ion. We analyze the influence of the atom number and the atom-atom interaction on the ground-state properties. Interestingly, for weakly interacting atoms, we find that the ion impedes the transition from the ideal gas behavior to the Thomas-Fermi limit. Furthermore, we show that this effect can be exploited to infer the presence of the ion both in the momentum distribution of the atomic cloud and by observing the interference fringes occurring during an expansion of the quantum gas. In the strong interacting regime, the ion modifies the fragmentation process in dependence of the atom number parity which allows a clear identification of the latter in expansion experiments. Hence, we propose in both regimes experimentally viable strategies to assess the impact of the ion on the many-body state of the atomic gas. This study serves as the first building block for systematically investigating the many-body physics of such hybrid system.
We investigate the self-assembly of polar molecules around a single ion immersed in an ultracold, dilute two-dimensional molecular gas. The ion aligns and attracts the molecules through charge-dipole interactions, producing a strong electrostrictive accumulation around the impurity, while intermolecular repulsion limits further densification and favors spatially extended configurations. By combining global optimization with diffusion Monte Carlo, we calculate the evaporation energy as a function of the number of molecules bound to the ion. In contrast to conventional charged and van der Waals clusters, the evaporation energy exhibits a plateau-like dependence on cluster size, reflecting the sequential formation of concentric molecular rings. These structures are governed by the topology of the ion's electric field and by the competition between attractive ion-molecule interactions, repulsive intra-ring interactions, and attractive correlations between neighboring rings, rather than by conventional coordination or icosahedral packing. In the weak-interaction regime, the resulting structures form extended mesoscopic molecular ions, whereas stronger interactions produce increasingly rigid, crystal-like molecular rings. We further analyze their stability against thermal perturbations and the time-dependent ion trap and find that a broad range of clusters remain stable under experimentally relevant conditions. The intermolecular repulsion and dipolar geometry also suppress close-range ion-molecule encounters, suggesting an intrinsic shielding mechanism. Our results establish ion-bound polar-molecule clusters as a distinct class of mesoscopic molecular ions and open a route to studying charged impurities in quantum baths with anisotropic interactions.