Related papers: A Full-Potential-Linearized-Augmented-Plane-Wave E…
We have performed density functional theory (DFT) calculations using the linearized augmented plane wave method (LAPW) with the local density approximation (LDA) functional to study the electronic structure of the iron-based superconductor…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
Lattice relaxations, surface phonon spectra, surface energies, and work functions are calculated for Rh(100) and Rh(110) surfaces using density-functional theory and the full-potential linearized augmented plane wave method. Both, the…
On the basis of quasipotential method in quantum electrodynamics we calculate corrections of order $\alpha^5$ and $\alpha^6$ to hyperfine structure of S-wave energy levels of muonic deuterium. Relativistic corrections, effects of vacuum…
The calculations of the alpha decay half-lives of some Polonium isotopes in the mass range 186 - 218 have been carried out using the Wentzel-Kramers-Brillouin (WKB) semiclassical approximation. The alpha-nucleus effective potential used…
We have systematically studied the surface properties, such as symmetric energy, neutron pressure, and symmetry energy curvature coefficient for Ne, Na, Mg, Al, and Si nuclei from the proton to neutron drip-lines. The Coherent Density…
The energies, widths, and shapes of features observed in the total energy distributions in field emission from W(100) and W(111) are compared with the results of a full-potential LAPW calculation of the surface density of states based on a…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
We explore the growth of {\alpha}-Ta thin films ranging from ultra-thin (2 nm) to thick (250 nm) films grown by sputter epitaxy on c-plane sapphire substrates. We utilized 100 W power with a 32 mTorr sputter pressure at 650 {\deg} substrate…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
A theoretical study of the surface energy-loss function of freestanding Pb(111) thin films is presented, starting from the single monolayer case. The calculations are carried applying the linear response theory, with inclusion of the…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
Based on interaction potentials between a heavy quark and antiquark as extracted from recent QCD lattice calculations, we set up a Brueckner-type many-body scheme to study the properties of light (anti-) quarks in a Quark-Gluon Plasma at…
Using lattice simulations of quenched QCD we estimate the finite size effects present when a gluon plasma equilibrates in a slab geometry, i.e., finite width but large transverse dimensions. Significant differences are observed in the free…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
This paper is concerned with the analysis of time-harmonic electromagnetic scattering from plasmonic inclusions in the finite frequency regime beyond the quasi-static approximation. The electric permittivity and magnetic permeability in the…
A thermodynamic T-matrix approach for elastic 2-body interactions is employed to calculate spectral functions of open and hidden heavy-quark systems in the Quark-Gluon Plasma. This enables the evaluation of quarkonium bound-state properties…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…