in this article, the crystallization of polyethylene is investigated by the modified weighted density approximation. also, a direct correlation function of polyethylene based on the rism theory is used. the free energy of a polyethylene is calculated using the density functional theory. the crystallization and also the solid and liquid densities of polyethylene are calculated and compared with ...

We develop a generalized gradient expansion of the inhomogeneous dynamical mean-field theory method for determining properties of ultracold atoms in a trap. This approach goes beyond the well-known local density approximation and at higher temperatures, in the normal phase, it shows why the local density approximation works so well, since the local density and generalized gradient approximation...

We solve the long-standing problem of the large overestimation of the static polarizability of conjugated polymers obtained using the local density approximation within density-functional theory. The local approximation is unable to describe the highly nonlocal exchange and correlation (xc) effects found in these quasi-one-dimensional systems. Time-dependent current-density-functional theory en...

DFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities of different isomers have been calculated and compared with experimental enthalpies of formation. The DFT method, which uses the non-local density approximation (NLDA) and Becke-Lee-Yang-Parr functional, has been found to be a fairly reliable method for predicting relative thermodynamic stabilities.

Fully microscopic random phase approximation/local density approximation calculations of the dipole plasmon for very large neutral and charged sodium clusters NaN Z1 in the size range 950&N&12 050 are presented. Sixty different sizes are considered altogether, which allows for an in-depth investigation of the asymptotic behavior of both the width and the position of the plasmon. @S0163-1829~98!...

For a sigma model of AKSZ-type with target space a Q-manifold, we show that the cohomology in the space of local functionals of the differential associated to the BV master action is locally isomorphic to the cohomology of Q in target space. An analogous result is shown to hold for the cohomology in the space of functional multivectors. Applications in the context of the inverse problem of the ...

We have analyzed the consequences of introducing the local density approximation combined with an effective nuclear momentum-dependent potential into the CC quasi-elastic neutrino-nucleus scattering. We note that the distribution of the recoil nucleons momenta becomes smooth for low momentum values and the sharp threshold is removed. Our results may be relevant for Sci-Fi detector analysis of K...