Unrestricted Hartree-Fock for Quantum Dots

The crossover from weak to strong correlations in parabolic quantum dots at zero magnetic field is studied by numerically exact path-integral Monte Carlo simulations for up to eight electrons. By the use of a multilevel blocking algorithm, the simulations are carried out free of the fermion sign problem. We obtain a universal crossover only governed by the density parameter $r_s$. For $r_s>r_c$, the data are consistent with a Wigner molecule description, while for $r_s<r_c$, ...

We present a new method for calculating ground state properties of quantum dots in high magnetic fields. It takes into account the equilibrium positions of electrons in a Wigner cluster to minimize the interaction energy in the high field limit. Assuming perfect spin alignment the many-body trial function is a single Slater determinant of overlapping oscillator functions from the lowest Landau level centered at and near the classical equilibrium positions. We obtain an analyt...

We show that the spin-and-space unrestricted Hartree-Fock method, in conjunction with the companion step of the restoration of spin and space symmetries via Projection Techniques (when such symmetries are broken), is able to describe the full range of couplings in two-dimensional double quantum dots, from the strong-coupling regime exhibiting delocalized molecular orbitals to the weak-coupling and dissociation regimes associated with a Generalized Valence Bond combination of ...

The spin-dependent trial wave functions with rotational symmetry are introduced to describe rotating Wigner molecular states with spin degree of freedom in four- and five-electron quantum dots under magnetic fields. The functions are constructed with unrestricted Hartree-Fock orbits and projection technique in long-range interaction limit. They highly overlap with the exact-diagonalized ones and give the accurate energies in strong fields. The zero points, i.e. vortices of th...

This paper investigates interaction-induced symmetry breaking in circular quantum dots. We explain that the anisotropic static Wigner molecule ground states frequently observed in simulations are created by interference effects that occur even in the non-interacting limit. They have nothing in common with the interaction-driven crystallization of the uniform electron gas described by Wigner. This leads us to define the term Wigner molecule more carefully, via a finite analog ...

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the density-functional theory simulation of quantum dots is developed, which includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate gradient method to directly minimize the total energy, a Fourier convolution ap...

Restoration of broken circular symmetry is used to explore the characteristics of the ground states and the excitation spectra of rotating Wigner molecules (RWM's) formed in two-dimensional parabolic N-electron quantum dots. In high magnetic fields, the RWM's are floppy rotors with the energies of the magic angular momentum (L) states obeying aL + b/L^{1/2}. Under such fields the ground-state energies (referenced to the kinetic energy in the lowest Landau level) approach the ...

The transport properties of quantum dots with up to N=7 electrons ranging from the weak to the strong interacting regime are investigated via the projected Hartree-Fock technique. As interactions increase radial order develops in the dot, with the formation of ring and centered-ring structures. Subsequently, angular correlations appear, signalling the formation of a Wigner molecule state. We show striking signatures of the emergence of Wigner molecules, detected in transport....

We present measurements and theoretical interpretation of the magnetic field dependent excitation spectra of a two-electron quantum dot. The quantum dot is based on an Al$_x$Ga$_{1-x}$As parabolic quantum well with effective $g^\star$-factor close to zero. Results of tunneling spectroscopy of the four lowest states are compared to exact diagonalization calculations and a generalized Heitler--London approximation and good agreement is found. Electronic correlations, associated...

Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and form a molecular dimer, described by a Heitler-London-type wave function. The calculated singlet-triplet splitting (J) as a function of the magnetic field (B) agrees with cotunneling measurements. Knowledge of the dot shape and of J(B) allows...