相关论文: Linear optical properties of solids within the ful…

Wave-optics phenomena in gravitational lensing occur when the signal's wavelength is commensurate to the gravitational radius of the lens. Although potentially detectable in lensed gravitational waves, fast radio bursts and pulsars,…

Proposed all optical amplification scenario is based on the properties of light propagation in two coupled subwavelength metallic slab waveguides where for particular choice of waveguide parameters two propagating (symmetric) and…

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 efficient basis set for products of all-electron wave functions is proposed, which comprises plane waves defined over the entire unit cell and orbitals confined to small non-overlapping spheres. The size of the set and the basis…

Electron momentum density and Compton profiles in Lithium along $<100 >$, $<110>$, and $<111>$ directions are calculated using Full-Potential Linear Augmented Plane Wave basis within generalized gradient approximation. The profiles have…

We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…

We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…

Plasmonic devices, fundamental to modern nanophotonics, exploit resonant interactions between light and free electrons in metals to achieve enhanced light trapping and electromagnetic field confinement. However, modeling their complex,…

We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…

We have derived the local electric field inside graded metal-dielectric composite films with weak nonlinearity analytically, which further yields the effective linear dielectric constant and third-order nonlinear susceptibility of the…

In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…

Optical field localization at plasmonic tip-sample nanojunctions has enabled high spatial resolution chemical analysis through tip-enhanced linear optical spectroscopies, including Raman scattering and photoluminescence. Here, we illustrate…

The modified long-wavelength approximation (MLWA), a next order approximation beyond the Rayleigh limit, has been applied usually only to the dipole $\ell=1$ contribution and for the range of size parameters $x$ not exceeding $x\lesssim 1$…

The theory of surface electromagnetic waves (SEMWs) propagating at optical frequencies along the interface of an isotropic noble metal [e.g., gold (Au)] and a uniaxial crystal [e.g., Rutile (TiO$_2$)] is revisited with the Drude-Lorentz…

A grid-based real-space implementation of the Projector Augmented Wave (PAW) method of P. E. Blochl [Phys. Rev. B 50, 17953 (1994)] for Density Functional Theory (DFT) calculations is presented. The use of uniform 3D real-space grids for…

We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…

The rigorous coupled wave approach (RCWA) was implemented to investigate optical absorption in a triple-p-i-n-junction amorphous-silicon solar cell with a 2D metallic periodically corrugated backreflector (PCBR). Both total and useful…

We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…

We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…