Related papers: Electrons in High-Tc Compounds: Ab-Initio Correlat…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
Topological phases, like the celebrated Haldane phase in spin-1 chains, defy characterization through local order parameters. Instead, non-local string order parameters can be employed to reveal their hidden order. Similar diluted magnetic…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
Strongly correlated electrons on an Apollonian network are studied using the Hubbard model. Ground-state and thermodynamic properties, including specific heat, magnetic susceptibility, spin-spin correlation function, double occupancy and…
We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to…
We study electronic properties of solids with correlated d electrons which could be described by a multiband Hubbard Hamiltonian in the weak-interaction case, $U/w<1$. The one-electron part of the many-body Hamiltonian is described by a…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We study the ground state properties of spin-half bosons subjected to the Rashba spin-orbit coupling in two dimensions. Due to the enhancement of the low energy density of states, it is expected that the effect of interaction becomes more…
In this chapter we discuss methods to calculate the entanglement of a system using density-functional theory. We firstly introduce density-functional theory and the local-density approximation (LDA). We then discuss the concept of the…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
The localized (particle-like) correlated electrons deserve particular attention as they govern various exotic quantum phenomena, such as quantum spin liquids, Wigner crystals, and Mott insulators in correlated systems. However, direct…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
We show that the Hamiltonian describing N nonrelativistic electrons with spin, interacting with the quantized radiation field and several fixed nuclei with total charge Z has a ground state when N <Z+1. The result holds for any value of the…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We consider the one-dimensional spinless Falicov-Kimball model of itinerant fermionic particles (``spinless electrons''), which can hop between nearest-neighbour sites only, and of immobile particles (``classical ions''), with an on-site…
By going beyond Hubbard Hamiltonian we reflected correlation effects accurately in the wavefunctions of H2. Using ab initio e-e interaction parameters resulted maximally entangled ground and third excited states. We assigned this maximally…