Related papers: SIMPLE code: optical properties with optimal basis…
The characterization of exoplanet requires reliable determination of the fundamental parameters of their host stars. Spectral fitting plays an important role in this process. For the majority of stellar parameters matching synthetic spectra…
Inversion codes are numerical tools used for the inference of physical properties from the observations. Despite their success, the quality of current spectropolarimetric observations and those expected in the near future presents a…
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and…
Accurate determination of the complex effective permittivity is fundamental to optical material engineering, but it remains a critical metrology challenge for heterogeneous systems. In polymer blends and optical composites, scattering and…
Biomedical applications of plasmonic nanoparticle conjugates need control over their optical properties modulated by surface coating with stabilizing or targeting molecules often attached to or embedded in the secondary functionalization…
MAST-SEY is an open-source Monte Carlo code capable of calculating secondary electron emission using input data generated entirely from first principle (density functional theory) calculations. It utilizes the complex dielectric function…
In this work, we introduce the Kaiser-Bessel interpolation basis for the particle-mesh interpolation in the fast Ewald method. A reliable a priori error estimate is developed to measure the accuracy of the force computation in correlated…
A major challenge of many diffraction calculations, using some form of the Rayleigh-Sommerfeld formulas, is the integration of a highly oscillatory integrand. Here we derive a potentially useful alternative form of solution to the Helmholtz…
Frequency domain spectroscopy allows an experimenter to establish optical properties of solids in a wide frequency band including the technically challenging 10 THz region, and in other bands enables metrological comparison between…
Singular and oscillatory functions feature in numerous applications. The high-accuracy approximation of such functions shall greatly help us develop high-order methods for solving applied mathematics problems. This paper demonstrates that…
Electroactive polymers such as dielectric elastomers (DEs) have attracted significant attention in recent years. Computational techniques to solve the coupled electromechanical system of equations for this class of materials have…
In this paper, we introduce an intelligent reflecting surface (IRS) to provide a programmable wireless environment for physical layer security. By adjusting the reflecting coefficients, the IRS can change the attenuation and scattering of…
Radial basis functions are a common mathematical tool used to construct a smooth interpolating function from a set of data points. A spatial prior based on thin-plate spline radial basis functions can be easily implemented resulting in a…
We present an approach to approximating static properties of glasses without experimental inputs rooted in the first-principles random structure sampling. In our approach, the glassy system is represented by a collection (composite) of…
The combined source integral equation (CSIE) for the electric field on the surface of a perfect electrically conducting scatterer can be discretized very accurately with lowest-order Rao-Wilton-Glisson basis and testing functions if the…
A high-accuracy solution of the diffraction problem has become necessary for the treatment of certain special questions of statistical physics. This article reports the creation of a computer program that serves as an instrumental method of…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
The electronic and optical parameters of {\gamma}-Al2O3 and {\theta}-Al2O3 have been studied by using the first principle within the framework of density function theory (DFT). The computational approach is based on full-potential…
Measuring software complexity plays an important role to meet the demands of complex software. The cyclomatic complexity is one of most used and renowned metric among the other three proposed and researched metrics that are namely: Line of…
Laminated glass structures are formed by stiff layers of glass connected with a compliant plastic interlayer. Due to their slenderness and heterogeneity, they exhibit a complex mechanical response that is difficult to capture by…