相关论文: Ab initio ligand field approach to determine elect…
In this paper, dielectric permittivity of dielectric mixtures is discussed in view of the spectral density representation method. A distinct representation is derived for predicting the dielectric properties [Tuncer E 2005 J. Phys. Condens.…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
The planned measurement of optical resonances in singly-ionised lawrencium (Z = 103) requires accurate theoretical predictions to narrow the search window. We present high-precision, ab initio calculations of the electronic spectra of…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
Electron momentum density and Compton profiles in Lithium along $<100 >$, $<110>$, and $<111>$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have…
Correlated {\em ab initio} electronic structure calculations are reported for the polymers lithium hydride chain $[LiH]_{\infty}$ and beryllium hydride $[Be_{2}H_{4}]_{\infty}$. First, employing a Wannier-function-based approach, the…
We introduce methods for estimating the spectral density of a random field on a $d$-dimensional lattice from incomplete gridded data. Data are iteratively imputed onto an expanded lattice according to a model with a periodic covariance…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
We calculate the self-energy of fermions in Landau level n, in a finite field. Two cases are considered, in which fermions couple either to gauge fluctuations (as in the composite fermion gauge theory) or to phonons, as an example of a…
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material…
We calculate the dimensionless Fermi liquid parameters (FLPs), $F_{0,1}^{sym}$ and $F_{0,1}^{asym}$, for spin asymmetric dense quark matter. In general, the FLPs are infrared divergent due to the exchange of massless gluons. To remove such…
We develop a weighted local likelihood estimate for the parameters that govern the local spatial dependency of a locally stationary random field. The advantage of this local likelihood estimate is that it smoothly downweights the influence…
This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional theory. From the numerical point of view we implemented an…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
The energy spectra of spin-1/2 electrons under two-dimensional magnetic field modulations are calculated beyond the one-band approximation. Our formulation is generally applicable to a modulation field with a rectangular lattice symmetry.…
We study "circular net" (discrete orthogonal net) equations for angular data generalized by external spectral parameters. A criterion defining physical regimes of these Hamiltonian equations is the reality of Lagrangian density. There are…
Charge density and magnetization density profiles of one-dimensional metals are investigated by two complementary many-body methods: numerically exact (Lanczos) diagonalization, and the Bethe-Ansatz local-density approximation with and…
We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral…
The series of nickel-oxide compounds LaNiO$_3$ (formal Ni$(d^7)$), La$_2$NiO$_4$ (formal Ni$(d^8)$) and LaNiO$_2$ (formal Ni$(d^9)$) is investigated by first-principles many-body, using a combination of density functional theory,…