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arXiv:2607.26858

Electronic and magnetic properties of small one-dimensional Wigner crystals from an ab initio approach

Daniele Lagasco, J. A. Berger

Published Jul 29, 2026• 0 citations
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Abstract

We present an \emph{ab initio} method to study the electronic and magnetic properties of small one-dimensional Wigner crystals. In particular, we focus on the calculation of the electronic charge distribution and the exchange coupling constant. Our theoretical studies are motivated by the experimental observation of few-electron Wigner crystals in a carbon nanotube [Science 364, 870 (2019)]. We model the experimental setup by confining electrons in a one-dimensional potential well with infinite side barriers. We represent the Hamiltonian of the system in a basis of Slater determinants and perform full configuration interaction to ensure we capture all the electron correlation for a given basis set. As the one-particle basis set we use particle-in-a-box wave functions which by construction satisfy the boundary conditions. With our approach, we obtain accurate electronic density profiles of small one-dimensional Wigner crystals. These profiles clearly show the localisation of the electrons. Finally, we present a simple approach to obtain the exchange coupling constant by mapping our \textit{ab initio} method on a Heisenberg Hamiltonian. We illustrate our approach on a Wigner dimer. We obtain excellent agreement with a result in the literature.

DOI
10.48550/arxiv.2607.26858

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We present an \emph{ab initio} method to study the electronic and magnetic properties of small one-dimensional Wigner crystals. In particular, we focus on the calculation of the electronic charge distribution and the exchange coupling constant. Our theoretical studies are motivated by the experimental observation of few-electron Wigner crystals in a carbon nanotube [Science 364, 870 (2019)]. We model the experimental setup by confining electrons in a one-dimensional potential well with infinite side barriers. We represent the Hamiltonian of the system in a basis of Slater determinants and perform full configuration interaction to ensure we capture all the electron correlation for a given basis set. As the one-particle basis set we use particle-in-a-box wave functions which by construction satisfy the boundary conditions. With our approach, we obtain accurate electronic density profiles of small one-dimensional Wigner crystals. These profiles clearly show the localisation of the electrons. Finally, we present a simple approach to obtain the exchange coupling constant by mapping our \textit{ab initio} method on a Heisenberg Hamiltonian. We illustrate our approach on a Wigner dimer. We obtain excellent agreement with a result in the literature.
The quantum crystal of electrons, predicted more than 80 years ago by Eugene Wigner, remains one of the most elusive states of matter. In this study, we observed the one-dimensional Wigner crystal directly by imaging its charge density in real space. To image, with minimal invasiveness, the many-body electronic density of a carbon nanotube, we used another nanotube as a scanning-charge perturbation. The images we obtained of a few electrons confined in one dimension match the theoretical predictions for strongly interacting crystals. The quantum nature of the crystal emerges in the observed collective tunneling through a potential barrier. These experiments provide the direct evidence for the formation of small Wigner crystals and open the way for studying other fragile interacting states by imaging their many-body density in real space.
We study the exchange coupling in small Wigner crystals confined to one-dimensional space. In particular we concentrate on the simplest nontrivial case of two electrons in a box potential and calculate analytically the energy splitting between the lowest spatially symmetric and antisymmetric states, which is a relevant energy scale for the magnetic properties of the system. In the approximation of a fixed center of mass coordinate, the splitting decays exponentially with the square root of the distance between the electrons at the leading order. We show that the subleading exponential correction significantly increases the splitting and thus becomes crucial in order to describe correctly the exact numerical data for system sizes that are not astronomically large. Two methods of calculation of the energy splitting are developed. The first is based on the analysis of the exact solution that can be expressed in terms of the Whittaker functions. It applies at all values of the short-distance cutoff played by the width of one-dimensional wire that regularizes the Coulomb potential. The second method is based on the quasiclassical (or Wentzel-Kramers-Brillouin) approximation, which applies only for sufficiently large values of the cutoff. The two methods give identical result in the overlapping region. As a side result, our study gives the energy splitting in a triangular double well potential of inverse ``M'' shape.
We propose a simple and efficient approach to study Wigner localization in one-dimensional systems using ab initio theory. In particular, we propose a suitable basis for the study of localization which consists of equally spaced overlapping gaussians. We illustrate our approach with full-configuration interaction which yields exact results for a given basis set. With our approach, we were able to study up to 8 electrons with full-configuration interaction. Finally, we propose the total-position spread tensor and the total electron entropy as convenient quantities to obtain signatures of Wigner localization.
In this work, we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on Clifford periodic boundary conditions with a renormalized distance in the Coulomb potential. To accurately represent the electronic wave function, we use a regular distribution in space of Gaussian-type orbitals and we take advantage of the translational symmetry of the system to efficiently calculate the electronic wave function. We are thus able to accurately describe the wave function up to very low density. We validate our approach by comparing our results to a semi-classical model that becomes exact in the low-density limit. With our approach, we are able to observe the Wigner localization without ambiguity.
We present a controlled method for computing the exchange coupling in correlated one-dimensional electron systems based on the relation between the exchange constant and the pair-correlation function of spinless electrons. This relation is valid in several independent asymptotic regimes, including the low-electron-density case, under the general condition of a strong spin-charge separation. Explicit formulas for the exchange constant are obtained for thin quantum rings and wires with realistic Coulomb interactions by calculating the pair-correlation function via a many-body instanton approach. A remarkably smooth interpolation between high- and low-electron-density results is shown to be possible. These results are applicable to the case of one-dimensional wires of intermediate width as well. Our method can be easily generalized to other interaction laws, such as the inverse distance squared one of the Calogero-Sutherland-Moser model. We demonstrate excellent agreement with the known exact results for the latter model and show that they are relevant for a realistic experimental setup in which the bare Coulomb interaction is screened by an edge of a two-dimensional electron gas.
We consider a long quantum wire at low electron densities. In this strong-interaction regime a Wigner crystal may form, in which electrons comprise an antiferromagnetic Heisenberg spin chain. The coupling constant JJJ is exponentially small, as it originates from tunneling of two neighboring electrons through the segregating potential barrier. We study this exponential dependence, properly accounting for the many-body effects and the finite width of the wire.