muffin-tin approximationone-electron potentialmuffin-tin spheres radiiatomic electron densitiesmolecular muffin-tin potentialNo Abstract available for this article.doi:10.1007/BF00751832A.V.Bezel'A.B.SobolevV.A.LobachKluwer Academic Publishers-Plenum PublishersJournal of Structural Chemistry...
Theoretical or Mathematical/ molecular electronic states muffin-tin potential physics computing Xalpha calculations/ Xalpha calculations scattered-wave calculations muffin-tin approximation one-electron potential muffin-tin spheres radii atomic electron densities molecular muffin-tin potential molecular electron den...
A non-muffin-tin potential is then generated from the resulting crystal charge density and the difference between this potential and final self-consistent muffin-tin potential is used in a perturbation calculation to correct the muffin-tin energy bands. Both the self-consistent muffin-tin potential ...
It is shown that for converged total energies hard spheres with radiib = 0.7�C0.8wshould be used for an efficient screening within real space clusters consisting typically of 70�C90 lattice sites. The less efficient convergence of the total energy in the case of small hard spheres ...
We test the fully relativistic muffin tin orbital (MTO) method of band calculations by obtaining at the experimental equilibrium densities of actinide metals (Ra-Cf) the pressure, which should be zero. We also compare with experiment the calculated equilibrium atomic radii and bulk moduli. An ...
A method for the construction of the muffin-tin potential for many-atom systems by experimental characteristics of shape resonances is proposed. It is found that a model reproduces the experimental data correctly if the potentials of separate atoms reproduce both energies and mean radii of valent ...
Equilibrium distances strongly depend on the choice of the atomic sphere radii and always are calculated too large, not due to the charge density approximation, but due to the potential approximation. In order to lay hold of angular properties, the sphere radii have to be chosen in a ...