Update Theory authored by Raffaele Aliberti's avatar Raffaele Aliberti
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title: Theory title: Theory
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# KKRsusc program: Theory # KKRsusc program: Theory
This page should give you a brief introduction to the theoretical background of the KKRsusc program. To find more details on the theory and a detailed description on the method follow these links: This page should give you a brief introduction to the theoretical background of the KKRsusc program. To find more details on the theory and a detailed description on the method follow these links:
...@@ -29,13 +30,11 @@ We now notice that the quantities present in the Green's function (The regular < ...@@ -29,13 +30,11 @@ We now notice that the quantities present in the Green's function (The regular <
Using a new basis set <span dir="">\\ket{\\phi\_{ilb}}</span>, where <span dir="">i</span> accounts for the lattice site, <span dir="">l</span> for the orbital, and <span dir="">b</span> for the energy. One can disentangle the spatial dependence using Using a new basis set <span dir="">\\ket{\\phi\_{ilb}}</span>, where <span dir="">i</span> accounts for the lattice site, <span dir="">l</span> for the orbital, and <span dir="">b</span> for the energy. One can disentangle the spatial dependence using
```math ```math
G^{proj}_{iLb,jL^'b^'}(E) = \int_{0}^{r_{MT}}drr^{2}\int_{0}^{r_{MT}}dr^{'}r^{'2} Y_{L}(\hat{r})\phi_{ilb}(r)G_{iL;jL^{'}}(r,r^{'};E)Y_{L^{'}}(\hat{r}^{'})\phi_{jl^{'}b^{'}}(r^{'}) G^{proj}_{iLb,jL^'b^'}(E) = \int_{0}^{r_{MT}}drr^{2}\int_{0}^{r_{MT}}dr^{'}r^{'2} Y_{L}(\hat{r})\phi_{ilb}(r)G_{iL;jL^{'}}(r,r^{'};E)Y_{L^{'}}(\hat{r}^{'})\phi_{jl^{'}b^{'}}(r^{'})
``` ```
The basis function used for the projection is constructed as The basis function used for the projection is constructed as
```math ```math
\phi_{ilb} = \frac{R_{il}(R;E_{b}}{\sqrt{\int_{0}^{r_{MT}}dr^{'}r^{'2}(R_{il}(r^{'};E_{b})^{2}} \phi_{ilb} = \frac{R_{il}(R;E_{b}}{\sqrt{\int_{0}^{r_{MT}}dr^{'}r^{'2}(R_{il}(r^{'};E_{b})^{2}}
``` ```
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