Related papers: Spectrum of extended systems from Reduced Density …
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…
The ionic Hubbard model is investigated at half filling at zero temperature. We apply the cellular dynamical mean-field theory to the one-dimensional ionic Hubbard model to compute local quantities such as double occupancy and staggered…
We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
The Extended Theory of Finite Fermi Systems is based on the conventional Landau-Migdal theory and includes the coupling to the low-lying phonons in a consistent way. The phonons give rise to a fragmentation of the single-particle strength…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
A nearly free electron metal and a Mott insulating state can be thought of as opposite ends of possibilities for the motion of electrons in a solid. In the magnetic oxide metal PdCrO$_{2}$, these two coexist as alternating layers. Using…
I present a critical overview of so-called "{\it ab initio}" DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3$d$…
The phenomenon associated with inhomogeneous distribution of electron density is known as a charge ordering. In this work, we study the zero-bandwidth limit of the extended Hubbard model, which can be considered as a simple effective model…
We compute the correlated electronic structure of stacked $1T$-TaS$_2$ bilayers using the $GW$ + EDMFT method. Depending on the surface termination, the semi-infinite uncorrelated system is either band-insulating or exhibits a metallic…
The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT). To this end the noninteracting Hamiltonian obtained within…
We investigate the optical conductivity in the Mott insulating phase of the one-dimensional extended Hubbard model with alternating hopping terms (dimerization) at quarter band filling. Optical spectra are calculated for the various…
We show that in the translation invariant case and in the antiferromagnetic phase, the reduced density matrix $\rho _2$ has no off-diagonal long-range order of on-site electron pairs for the single-band Hubbard model on a cubic lattice away…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
The number of electronic bands is usually considered invariant regardless of the electron density in a band picture. However, in interacting systems, the spectral-weight distribution generally changes depending on the electron density, and…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
Ground-state properties, such as energies and double occupancies, of a one-dimensional two-band Hubbard model are calculated using a first principles Gutzwiller conjugate gradient minimization theory. The favorable agreement with the…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…