Articles you may be interested inTime-dependent four-component relativistic density-functional theory for excitation energies. II. The exchangecorrelation kernel J. Chem. Phys. 123, 054102 (2005); 10.1063/1.1940609 Scalar relativistic all-electron density functional calculations on periodic systems J. Chem. Phys. 122, 084108 (2005); 10.1063/1.1851973 Response to "Comment on 'Four-component relativistic density functional calculations of heavy diatomic molecules'" [Comment on "Four-component relativistic density functional calculations of heavy diatomic molecules" [J. Chem.Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculationsWe perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen Cu 2 , Ag 2 , Au 2 , Tl 2 , Pb 2 , Bi 2 , and Pt 2 . The potential energy curves show the quality, and the discrepancies of the density functionals unscreened from any approximation of the relativistic effects.
In this paper we present results of four-component relativistic density-functional calculations for diatomic molecules with heavy constituents. The fully relativistic treatment of the electron kinematics is used for a consistent examination of the importance of gradient and relativistic corrections to the exchange-correlation energy functional. In agreement with recent scalar relativistic calculations, we find that relativistic corrections to exchange-correlation functionals give no significant contribution to the binding properties of the investigated diatomic molecules. On the other hand, the effect of gradient terms is sizable, leading to a clear improvement of dissociation energies over the standard local-density approximation. The usefulness of gradient contributions in the high-Z regime is nevertheless somewhat questioned by the fact that they overcorrect the small errors in bond lengths found with the local-density approximation. ͓S1050-2947͑99͒04506-0͔
Fully relativistic density functional calculations have been performed for group 8 tetroxides MO4, where M=Ru, Os, and element 108, Hs. The electronic structure analysis has shown HsO4 to be very similar to OsO4, with the covalence and stability increasing from OsO4 to HsO4. Using models of atom-slab interactions, adsorption enthalpies of RuO4 and HsO4 on the quartz surface have been calculated using some models of physisorption. The volatility of the single species was shown to have the following trend, RuO4<OsO4⩽HsO4, with differences in the adsorption enthalpies between the species being almost within the experimental uncertainty of ±1.5 kJ/mol.
A fully relativistic extension of the pseudopotential construction scheme by Troullier and Martins ͓Phys. Rev. B 43, 1993 ͑1991͔͒ is presented. The resulting pseudopotentials are applied to a number of transition and noble metal compounds. For an unambiguous discussion of the relativistic contributions the convergence of the pseudopotential results with the size of the valence space is carefully investigated. Our results show that, for a fully quantitative comparison with experiment, pseudopotential calculations for transition and noble metal elements should treat the semicore s states dynamically, rather than via nonlinear core corrections. Using such a large valence space, very good agreement of the calculated spectroscopic parameters with the corresponding all-electron data is obtained. Reliable predictions seem to be possible, even for very critical systems like FeO. The relativistic corrections are found to be significant for all 3d transition metal compounds considered.
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