Search results for "Muffin-tin approximation"
showing 3 items of 3 documents
Becke-Johnson-type exchange potential for two-dimensional systems
2009
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the potential. We derive a cure to the approach by enforcing the gauge invariance and correct asymptotic behavior of the exchange potential. The procedure leads to an approximation which is shown, in various quasi-two-dimensional test systems, to be very accurate in comparison with the exact exchange potential, and thus a considerable improvement over the commonly applied local-density approximation.
Electronic structure calculations in ordered and disordered solids with spiral magnetic order
2011
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the Korringa-Kohn-Rostoker Green's function formalism which allows, in combination with the coherent potential approximation alloy theory, dealing with chemically disordered materials. It is applied to the magnetic random alloys Fe${}_{x}$Ni${}_{1\ensuremath{-}x}$, Fe${}_{x}$Co${}_{1\ensuremath{-}x}$, and Fe${}_{x}$Mn${}_{1\ensuremath{-}x}$. For these systems the stability of their magnetic structure was analyzed. For Fe${}_{x}$Ni${}_{1\ensuremath{-}x}$ the spin stiffness for was determined as a function of concentration that was found in satisfying agreement w…
The Random-Phase Approximation
2007
In this chapter we extend the TDA particle-hole formalism of Chap. 9 to include correlations in the nuclear ground state. This sophisticated particle-hole formalism is called the random-phase approximation (RPA). In this description the simple Hartree-Fock particle-hole vacuum is replaced by a correlated ground state involving many-particle-many-hole excitations of the simple particle-hole vacuum. The resulting configuration mixing in excited states is more involved in the RPA than it is in the TDA. The ground-state correlations induce both particle-hole and hole-particle components in the RPA wave function.