Related papers: Total energy differences between SiC polytypes rev…
Silicon carbide (SiC) hosts many interesting defects that can potentially serve as qubits for a range of advanced quantum technologies. Some of them have very interesting properties, making them potentially useful, e.g. as interfaces…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
Most semiconductors, in particular III-V compounds, have a complex valence band structure near the band edge, due to degeneracy at the zone center. One peculiar feature is the warping of the electronic dispersion relations, which are not…
We developed a four-dimensional Langevin model which can treat the deformation of each fragment independently and applied it to low energy fission of 236U, the compound system of the reaction n+$^{235}$U. The potential energy is calculated…
To settle the question whether the growth with energy is universal for different hadronic total cross-sections, we present results from theoretical models for pion-proton, proton-proton and proton-antiproton total cross-sections. We show…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
The multiple-ionization energy difference of 163Ho and 163Dy atoms is evaluated for the ionization degree q = 30, 48, 56. The calculations are performed by means of the large-scale relativistic configuration interaction method combined with…
We report calculations of energy levels, radiative rates and electron impact excitation cross sections and rates for transitions in He-like Ga XXX, Ge XXXI, As XXXII, Se XXXIII and Br XXXIV. The {\sc grasp} (general-purpose relativistic…
The work is devoted to the formation energy calculations of intrinsic defects in silicon based on the GW method and the Galitskii-Migdal formula. The two methods for calculating the electronic response function are applied. The first one…
Energies of the ground, $\beta$ and $\gamma$ bands as well as the associated B(E2) values are determined for each even-even isotope of the $^{180-196}$Pt chain by the exact solutions of some differential equations which approximate the…
Analytic results for the asymptotic decay of the electron density matrix in insulators have been obtained in all three dimensions ($D=1 - 3$) for a tight-binding model defined on a simple cubic lattice. The anisotropic decay length is shown…
The heat capacity of isotopically enriched 28Si, 29Si, 30Si samples has been measured in the temperature range between 4K and 100K. The heat capacity of Si increases with isotopic mass. The values of the Debye temperature for the three…
With the improved scission-point model the mass distributions are calculated for induced fission of different Hg isotopes with the masses 180-196. The drastic change in the shape of the mass distribution from asymmetric to symmetric is…
We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
Cd(Se,Te) Quantum Dots (QD) in ZnSe barrier typically exhibit a very high spectral density, which precludes investigation of single dot photoluminescence. We design, grow and study individual Cd(Se,Te)/ZnSe QDs of low spectral density of…
Adsorption of carbon, nitrogen, and oxygen on the (111) surface of delta-Plutonium has been studied within the framework of density functional theory using the full-potential linear augmented plane wave plus local basis (FP-LAPW+lo) method.…
The complete gauge-invariant set of the one-loop QED corrections to the parity-nonconserving (PNC) amplitude in cesium and francium is evaluated to all orders in $\alpha Z$ using a local form of the Dirac-Fock potential. The calculations…
We have implemented spherical harmonics in default Wood Saxon distribution of the HIJING model and calculated various physical observables such as transverse momentum, charged particle multiplicity, nuclear modification factor and particle…