Related papers: Correlated Electron Pseudopotentials for 3d-Transi…
An important ingredient for applications of nuclear physics to e.g. astrophysics or nuclear energy are the cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not possible, indirect methods like…
We consider a model of the pseudogap specifically designed to describe the underdoped cuprates and which exhibits particle-hole asymmetry. The presence of electron pockets, besides the usual hole pockets, leads to the appearance of new…
The role of electronic Coulomb correlations in iron-based superconductors is an important open question. We provide theoretical evidence for strong correlation effects in the FeSe compound, based on dynamical mean field calculations. A…
A short review of correlated electrons in molecular systems has been performed. Main attention has been focussed on ET salts, which are the d=2 systems. They show the Mott transition in high temperatures and the transition from the…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We show that the layered-structure BaCuS$_2$ is a moderately correlated electron system in which the electronic structure of the CuS layer bears a resemblance to those in both cuprates and iron-based superconductors. Theoretical…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
The model for the cuprates based on the modified electron-phonon pairing mechanism has been tested. For this purpose, the superconductors with high value of the critical temperature have been taken into consideration. In particular: ${\rm…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C$_2$H$_2$ molecules. The computations are…
We investigate pseudogap phenomena in the 2D electron system. Based on the mode-mode coupling theory of antiferromagnetic (AFM) and $d_{x^2-y^2}$-wave superconducting ($d$SC) fluctuations, single-particle dynamics is analyzed. For the…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
We have investigated the electronic structures of recently discovered superconductor FeSe by soft-x-ray and hard-x-ray photoemission spectroscopy with high bulk sensitivity. The large Fe 3d spectral weight is located in the vicinity of the…
We present a new way to tune the electron-phonon coupling (EPC) in graphene by changing the deformation potential with electron/hole doping. We show the EPC for highest optical branch at the high symmetry point K, acquires a strong…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
A simple model to describe the energetic phase diagram of electron-doped cuprate superconductor is developed. Interband pairing operates between the UHB and the defect states created by doping and supplied by both extincting HB-s. Two…
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…
Energy density functionals (EDFs) have been used extensively with great success to calculate properties of nuclei and to predict the equation of state (EOS) of dense nuclear matter. Besides non-relativistic EDFs, mostly of the Skyrme or…
There are large isotope effects in the phonon kinks observed in photoemission spectra (ARPES) of optimally doped cuprate high temperature superconductors (HTSC), but they are quite different (Gweon et al. 2004) from those expected for a…