We report generalized gradient approximation ~GGA! cohesive energies for 3d metals. The problem of obtaining atomic reference energies in density-functional theory is considered. The effect of going to nonspherical atomic charge distributions is much larger at the GGA than at the local-density approximation ~LDA! level, but allowing fractional occupations of 3d and 4s shells has negligible effe...

The primary goal of this study is to investigate the effect different exchange-correlation functionals on optoelectronic and elastic properties Ag2O chalcogenide compound. For electronic structures optical spectra, Tran-Blaha modified Becke-Johnson approach combined with GGA GGA+U (mBJ-GGA-PBEsol mBJ-GGA-PBEsol+U, respectively) was used. available theoretical experimental data for bandgap energ...

Geranylgeranylacetone (GGA), an antiulcer agent, has the ability to induce 70-kDa heat shock protein (HSP70) in various cell types and to protect cells from apoptogenic insults. However, little is known about effects of GGA on other HSP families of molecules. We found that, at concentrations >/=100 microM, GGA caused selective expression of 78-kDa glucose-regulated protein (GRP78), an HSP70 fam...

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new meta-GGA resulting from the understanding of kinetic-energy-density dependence [J. Sun, B. Xiao, and A. Ruzsinszky, J. Chem. Phys. 137, 051101 (2012)]. The ob...

The Kohn–Sham ~KS! solution is constructed from an accurate CI density and the KS exchange and correlation energies Ex and Ec , as well as the corresponding exchange and exchange-correlation energy densities ex(r) and exc(r), which are obtained for the hydrogen abstraction reaction H1H2 and the symmetrical four-center exchange reaction H21H2. The KS quantities are compared with those of the sta...