Related papers: Hund and anti-Hund rules in circular molecules
Hund's rule is one of the fundamentals of the correlation physics at the atomic level, determining the ground state multiplet of the electrons. It consists of three laws: (i) maximum $S$ (total spin), (ii) maximum $L$ (total orbital angular…
Hund's multiplicity rule is investigated for the carbon atom using quantum Monte Carlo methods. Our calculations give an accurate account of electronic correlation and obey the virial theorem to high accuracy. This allows us to obtain…
We investigate the spin of the ground state of a geometrically confined many-electron system. For atoms, shell structure simplifies this problem-- the spin is prescribed by the well-known Hund's rule. In contrast, quantum dots provide a…
We consider the ``fractional quantum Hall atom" in the vanishing Zeeman energy limit, and investigate the validity of Hund's maximum-spin rule for interacting electrons in various Landau levels. While it is not valid for {\em electrons} in…
The unrestricted Pople-Nesbet approach for real atoms is adapted to quantum dots, the man-made artificial atoms, under applied magnetic field. Gaussian basis sets are used instead of the exact single-particle orbitals in the construction of…
We present results of spin-unrestricted first-principles quantum transport for a gated C$_{60}$ molecule weakly contacted to Al electrodes, making emphasis on the role played by the electronic localization and the spin degree of freedom. As…
We compute, based on density-functional electronic-structure calculations, the Coulomb couplings in the h_u highest occupied orbital of molecular C60. We obtain a multiplet-averaged Hubbard U ~ 3 eV, and four Hund-rule-like intra-molecular…
The magnetic-field dependence of many-body states in quantum dots can be tailored by controlling the mixing of various angular momenta. In lateral quantum dots -- defined electrostatically in a two-dimensional electron gas -- this mixing…
We analyze theoretically and experimentally the electronic structure and charging diagram of three coupled lateral quantum dots filled with electrons. Using the Hubbard model and real-space exact diagonalization techniques we show that the…
We investigate the ground-state property of a one-dimensional two-orbital Hubbard model at quarter filling by numerical techniques such as the density-matrix renormalization group method and the exact diagonalization. When the Hund's rule…
Effect of rotationally-invariant Hund's rule coupling on a magnetism of multiorbital Hubbard models is studied within a dynamical mean field theory framework. Comparison of static magnetic susceptibilities and local densities of states of…
Highly-symmetric molecules often exhibit degenerate tight-binding states at the Fermi edge. This typically results in a magnetic ground state if small interactions are introduced in accordance with Hund's rule. In some cases, Hund's rule…
In atomic physics, the Hund rule says that the largest spin and orbital state is realized due to the interplay of the spin-orbit coupling (SOC) and the Coulomb interactions. Here, we show that in ferromagnetic solids the effective SOC and…
A variety of planar {\pi}-conjugated hydrocarbons such as heptauthrene, Clar's goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state…
Molecular ground state simulation is a promising application of quantum computing. Nevertheless, this question has been shown as a QMA-complete problem, indicating that its complexity increases with the size of the molecule. To address this…
The interaction between localized spins on a quantum dot and free electrons in the reservoirs forms a many-particle entangled system giving rise to the Kondo effect. Here, we investigate electron transport in the third shell of a…
We investigate the ground-state property and the excitation gap of a one-dimensional spin-orbital model with isotropic spin and anisotropic orbital exchange interactions, which represents the strong-coupling limit of a two-orbital Hubbard…
We discuss general implications of the local spin-triplet pairing among correlated fermions that is induced by the Hund's rule coupling in orbitally degenerate systems. The quasiparticle energies, the magnetic moment, and the…
We review here some universal aspects of the physics of two-electron molecular transistors in the absence of strong spin-orbit effects. Several recent quantum dots experiments have shown that an electrostatic backgate could be used to…
The ground-state properties of CuFeAs were investigated by applying density functional theory calculations within generalized gradient approximation (GGA) and GGA+U. We find that the bicollinear antiferromagnetic state with antiparallel…