RESUMEN
At very low density, the electrons in a uniform electron gas spontaneously break symmetry and form a crystalline lattice called a Wigner crystal. But which type of crystal will the electrons form? We report a numerical study of the density profiles of fragments of Wigner crystals from first principles. To simulate Wigner fragments, we use Clifford periodic boundary conditions and a renormalized distance in the Coulomb potential. Moreover, we show that high-spin restricted open-shell Hartree-Fock theory becomes exact in the low-density limit. We are thus able to accurately capture the localization in two-dimensional Wigner fragments with many electrons. No assumptions about the positions where the electrons will localize are made. The density profiles we obtain emerge naturally when we minimize the total energy of the system. We clearly observe the emergence of the hexagonal crystal structure, which has been predicted to be the ground-state structure of the two-dimensional Wigner crystal.
RESUMEN
In its original version, the Thomson problem consists of the search for the minimum-energy configuration of a set of point-like electrons that are confined to the surface of a two-dimensional sphere (S2) that repel each other according to Coulomb's law, in which the distance is the Euclidean distance in the embedding space of the sphere, i.e., R3. In this work, we consider the analogous problem where the electrons are confined to an n-dimensional flat Clifford torus Tn with n = 1, 2, 3. Since the torus Tn can be embedded in the complex manifold Cn, we define the distance in the Coulomb law as the Euclidean distance in Cn, in analogy to what is done for the Thomson problem on the sphere. The Thomson problem on a Clifford torus is of interest because supercells with the topology of a Clifford torus can be used to describe periodic systems such as Wigner crystals. In this work, we numerically solve the Thomson problem on a square Clifford torus. To illustrate the usefulness of our approach, we apply it to Wigner crystals. We demonstrate that the equilibrium configurations we obtain for large numbers of electrons are consistent with the predicted structures of Wigner crystals. Finally, in the one-dimensional case, we analytically obtain the energy spectrum and the phonon dispersion law.
RESUMEN
In this work, we study the Wigner localization of interacting electrons that are confined to a quasi-one-dimensional harmonic potential using accurate quantum chemistry approaches. We demonstrate that the Wigner regime can be reached using small values of the confinement parameter. To obtain physical insight in our results, we analyze them with a semi-analytical model for two electrons. Thanks to electronic-structure properties such as the one-body density and the particle-hole entropy, we are able to define a path that connects the Wigner regime to the Fermi-gas regime by varying the confinement parameter. In particular, we show that the particle-hole entropy, as a function of the confinement parameter, smoothly connects the two regimes. Moreover, it exhibits a maximum that could be interpreted as the transition point between the localized and delocalized regimes.
RESUMEN
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.
