In this paper, an approach is proposed to improve the numerical precision at the sound field simulation by the finite-difference time-domain (FDTD) method. The FDTD method is a numerical solution for the wave equation, proposed by R. Courant. Although it has achieved to simulate wave propagation by numerical solution for the wave equation, it causes numerical dispersions due to their approximat...

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-sca...

We study the dopant-induced inhomogeneity effect on electronic properties of heavy fermion ${\mathrm{CeCoIn}}_{5}$ using a combined approach density functional theory (DFT) and dynamical mean-field (DMFT). The hybridization between Ce-$4f$ conduction electrons is introduced to impose inequivalent Ce atoms with respect dopant. From DFT $\mathrm{DFT}+\mathrm{DMFT}$ results, we demonstrate variati...

in this work, we present firstly a study based on the calculation of the local spin densities of radical cations, which is known as a good measure of reactivity for coupling reactions, to obtain a theoretical basis for the one-step formation of poly(3.6-carbazole) and derivatives. then we detail a dft theoretical study of the geometric and electronic properties of oligomers based on carbazole a...