We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius rs and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, is is also exact for finite uniform electron gas...

In view of the applications to the asymptotic analysis of a family of obstacle problems, we consider a class of convex local functionals F (u,A), defined for all functions u in a suitable vector valued Sobolev space and for all open sets A in R. Sufficient conditions are given in order to obtain an integral representation of the form F (u,A) = ∫ A f(x, u(x)) dμ+ν(A), where μ and ν are Borel mea...

The Λ decay rates in nuclei has been calculated in ref. 1 using the Propagator Method in Local Density Approximation. We have studied the dependence of the widths (including the one for the two-body induced process ΛNN → NNN) on the NN and ΛN short range correlations. Using a reasonable parametrization of these correlations, as well as realistic nuclear densities and Λ wave functions, we reprod...

we have calculated the phonon frequencies of kc1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. we also calculated griineisen parameters for all modes at x and l points in the brillouin zone. finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficients c...

in this work we use density functional theory based on the ultra-soft pseudo-potential to calculate thestructural, mechanical and thermal properties of narrow single walled bn, aln and gan nanotubes.the electron-electron interactions were expressed within the local density approximation (lda). wehave also obtained the phonon dispersion and elastic constants of these nanotubes using the densityf...

First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...