We study theoretically the spin response functions using the relativistic many body theory. The spin response functions in the relativistic theory are reduced largely from the ones of the non-relativistic theory. This happens particularly to the longitudinal spin responses. This fact is able to remove the difficulty in reproducing the ratio of the longitudinal and transverse response functions ...

We discuss the optical response of small carbon chains from the linear to the non linear domain in the framework of Time Dependent Local Density Approximation. We show that even for moderate ionizations, corresponding to a moderately intense excitation, the optical response exhibits significant alteration with respect to the truly linear domain response. This reflects non trivial dynamical effe...

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a longand a short-range part. In such methods, one term is calculated using traditional density functional approximations, like the local density approximation. The present paper tries to shed some light upon the best way to do it by comparing the accuracy of the local density approximati...

in the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the density function theory (dft). the full potential augmented plane wave plus local orbital (flapw+lo) method was applied using the generalized gradient approximation. the calculated total energies showed that omega phase was more stable than the two other phases. the largest electrical...