howto:xas_tdp
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howto:xas_tdp [2021/08/02 15:39] – [Simple examples] abussy | howto:xas_tdp [2021/08/16 14:48] – [Tetrahedral NaAlO$_2$ (K-edge, periodic)] abussy | ||
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- | There are many performance oriented keywords and subsection in the above input. Most importantly, | + | There are many performance oriented keywords and subsection in the above input. Most importantly, |
This input file would generate a spectrum such as the one visible on figure 4 of the [[ https:// | This input file would generate a spectrum such as the one visible on figure 4 of the [[ https:// | ||
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=== Why is the LOCALIZE keyword required ? === | === Why is the LOCALIZE keyword required ? === | ||
- | In order to efficiently evaluate the antisymmetric integrals of the type $\langle Ia | jk \rangle$, the same local RI scheme as XAS_TDP is used. Therefore, the core state $I$ needs to be local in space. However, the rotation required to get the pseudocanonical orbitals needed for the original GW2X scheme may break this localization, | + | In order to efficiently evaluate the antisymmetric integrals of the type $\langle Ia || jk \rangle$, the same local RI scheme as XAS_TDP is used. Therefore, the core state $I$ needs to be local in space. However, the rotation required to get the pseudocanonical orbitals needed for the original GW2X scheme may break this localization, |
howto/xas_tdp.txt · Last modified: 2024/02/24 10:01 by oschuett