Unrestricted Hartree-Fock for Quantum Dots

We perform unrestricted Hartree-Fock (HF) calculations for electrons in a parabolic quantum dot at zero magnetic field. The crossover from Fermi liquid to Wigner molecule behavior is studied for up to eight electrons and various spin components $S_z$. We compare the results with numerically exact path-integral Monte Carlo simulations and earlier HF studies. Even in the strongly correlated regime the symmetry breaking HF solutions provide accurate estimates for the energies an...

Ground state energies are obtained using the unrestricted Hartree Fock method for up to four interacting electrons parabolically confined in a quantum dot subject to a magnetic field. Restoring spin and rotational symmetries we recover Hund first rule. With increasing magnetic field, crossovers between ground states with different quantum numbers are found for fixed electron number that are not reproduced by the unrestricted Hartree Fock approximation. These are consistent wi...

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact results allows us to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave...

Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the spin configuration of the ground state, but only up to 22 electrons. At specific N, the ground state is degenerate, and a small elliptical deformation of the external potential induces a rotational charge-density-wave (CDW) state. Previously ...

Interelectron interactions and correlations in quantum dots can lead to spontaneous symmetry breaking of the self-consistent mean field resulting in formation of Wigner molecules. With the use of spin-and-space unrestricted Hartree-Fock (sS-UHF) calculations, such symmetry breaking is discussed for field-free conditions, as well as under the influence of an external magnetic field. Using as paradigms impurity-doped (as well as the limiting case of clean) two-electron quantum ...

We perform Hartree-Fock calculations to show that quantum dots (i.e. two dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wigner crystal with increasing magnetic field strength. The phase diagram and ground state energies have been determined. We tried to improve the ground state of the Wigner crystal by introducing a Jastrow ansatz for the wavefunction and performing a variational M...

Classes of spontaneous symmetry breaking at zero and low magnetic fields in single quantum dots (QD's) and quantum dot molecules (QDM's) are discussed in relation to the ratio R_W between the interelectron Coulomb repulsion and the harmonic confinement, using spin-and-Space unrestricted Hartree-Fock calculations. These include: Wigner crystallization for R_W > 1, and formation of non-crystallized electron puddles localized on the individual dots in QDM's, as well as spin-dens...

We report calculations for electronic ground states of parabolically confined quantum dots for up to 30 electrons based on the quantum Monte Carlo method. Effects of the electron-electron interaction and the response to a magnetic field are exposed. The wavefunctions and the ground state energies are compared with purely classical calculations performed with a comprehensive Molecular Dynamics code. For the chosen well parameters a close correspondence in the overall shape of ...

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave functions. The broken symmetry states with semi-classical charge density constructed from superpositions of the ED solutions are compared to the UHF results. UHF overlooks the dependence of the few-electron wave function on the actual relative pos...

The Roothaan and Pople-Nesbet approaches for real atoms are adapted to quantum dots in the presence of a magnetic field. Single-particle Gaussian basis sets are constructed, for each dot radius, under the condition of maximum overlap with the exact functions. The chemical potential, the charging energy and the total spin expected values have been calculated, and we have verified the validity of the quantum dot energy shell structure as well as the Hund rule for electronic occ...