Related papers: A Full-Potential-Linearized-Augmented-Plane-Wave E…
A systematic study of 160 heavy and super-heavy nuclei is performed in the Hartree-Fock-Bogoliubov approach with the finite range and density dependent Gogny force with the D1S parameter set. We show calculations in several approximations:…
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Void swelling can develop in materials under persistent irradiation when non-equilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction biases. In conventional metals, the propensity is…
The observation of the electrically tunable and highly confined plasmons in graphene has stimulated the exploration of interesting properties of plasmons in other two dimensional materials. Recently, hyperbolic plasmon resonance modes are…
An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…
We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides…
The properties of nucleus-acoustic (NA) solitary waves (SWs) and double layers (DLs) in a four-component magnetized degenerate quantum plasma system (containing non-degenerate inertial light nuclei, both non-relativistically and…
In this Letter, we explore dynamics in a three-dimensional strongly interacting liquid. In quantum liquids discussed below, thermodynamic properties such as pressure and thermal energies are fully characterized by $s(T)$, the entropy…
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…
We investigate even-even nuclei in the $A\sim70$ mass region within the framework of the proton-neutron quasi-particle random phase approximation (\mbox{pn-QRPA}) and the interacting boson model-1 (\mbox{IBM-1}). Our work includes…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical…
The saturation of symmetric nuclear matter -- reflected in the nearly constant interior density of heavy nuclei -- is a defining property of nuclear matter. Modern relativistic energy density functionals (EDFs) calibrated exclusively to the…
We present our latest study of Lambda-Nucleon (LN) interaction by using lattice QCD, following up on our report at LATTICE 2008. We have calculated not only the scattering lengths but also the central and tensor potentials, which are…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of…