Related papers: Ab initio calculations of 14N and 15N hyperfine st…
Starting from realistic nuclear forces, the chiral N$^3$LO and JISP16, we have applied many-body perturbation theory (MBPT) to the structure of closed-shell nuclei, $^4$He and $^{16}$O. The two-body N$^3$LO interaction is softened by a…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Let P be a closed smooth (4j-2)-connected 8j-manifold. We complete Wilkens' classification of the manifolds P for j = 1,2 and give an alternative proof to Wall's classification of the manifolds for j > 2. The Hopf-invariant-one dimensions…
The precision measurements of the ratio of hyperfine structure constants for $s_{1/2}$ and $p_{1/2}$ states allow us to estimate the difference between hyperfine magnetic anomalies for these levels. We calculate the atomic factor in order…
Calculational results are presented for the fine-structure splitting of the 2^3P state of helium and helium-like ions with the nuclear charge Z up to 10. Theoretical predictions are in agreement with the latest experimental results for the…
The present paper covers the problem of parameters determination for High-$T_c$ superconductive copper oxides. Different approaches, {\it ab initio} LDA and LDA+U calculations and Generalized Tight-Binding (GTB) method for strongly…
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: {Bi-In, Bi-Mg,…
We initiate the study of four-point functions of large BPS operators at any value of the coupling. We do it by casting it as a sum over exchange of superconformal primaries and computing the structure constants using integrability. Along…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…
An ab initio study of the electronic structures of solid metallotetrabenzoporphyrins (MTBPs) utilized in organic transistors and photovoltaics is presented. Bandstructures, densities of states, and orbitals are calculated for H2, Cu, Ni,…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We perform linear and non-linear photon absorption calculations in topological insulator ultra-thin films on a substrate. Due to the unique band structure of the coupled topological surface states, novel features are observed for suitable…
We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of…
Corrections of orders $\alpha^5$ and $\alpha^6$ are calculated in the fine structure interval $\Delta E^{fs}=E(2P_{3/2})-E(2P_{1/2})$ and in the hyperfine structure of the energy levels $2P_{1/2}$ and $2P_{3/2}$ in muonic hydrogen. The…
Fusion of very neutron rich nuclei may be important to determine the composition and heating of the crust of accreting neutron stars. Fusion cross sections are calculated using time-dependent Hartree-Fock theory coupled with…
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…
We have measured the frequency splitting between the $(2S, F=1/2)$ and $(2S, F=3/2)$ hyperfine sublevels in atomic deuterium by an optical differential method based on two-photon Doppler-free spectroscopy on a cold atomic beam. The result…