Related papers: Fractional spins and static correlation error in d…

We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…

We present a formalism for strongly correlated electrons systems which consists in a local approximation of the dynamical three-leg interaction vertex. This vertex is self-consistently computed with a quantum impurity model with dynamical…

To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…

This work reports an extensive study of three-dimensional topological ordered phases that, in one of the directions behave like usual topological order concerning mobility of excitations, but in the perpendicular plane manifest type-II…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…

We show from the symmetries of the many body Hamiltonian, cast into the form of the Heisenberg (spin) Hamiltonian, that the fractional periodicities of persistent currents are due to the breakdown of internal symmetry and the spin…

The anti-Stoner excitations are a spin-flips in which, effectively, an electron is promoted from a minority to a majority spin state, i.e., complementary to Stoner excitations and spin-waves. Since their spectral power is negligible in…

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…

For electronic systems with multi-reference (MR) character, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation (xc) energy functionals can lead to incorrect spin densities and related properties. For…

The exact large deviation function (ldf) for the fluctuations of the energy density field is computed for a chain of Ising (or more generally Potts) spins driven by a zero-temperature (dissipative) Glauber dynamics and sustained in a non…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

The properties of the strongly interacting edge states of two dimensional topological insulators in the presence of two particle backscattering are investigated. We find an anomalous behavior of the density-density correlation functions,…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…

The spins of gaseous alkali atoms are commonly assumed to oscillate at a constant hyperfine frequency, which for many years has been used to define the Second. Indeed, under standard experimental conditions, the spins oscillate…

The occurrence of fractional revival in quantum spin chains is examined. Analytic models where this phenomenon can be exhibited in exact solutions are provided. It is explained that spin chains with fractional revival can be obtained by…

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…

Mesoscopic fluctuations and correlations of the local density of states are studied near metal-insulator transitions in disordered interacting electronic systems. We show that the multifractal behavior of the local density of states…