exercises:common:lr-tddft
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exercises:common:lr-tddft [2022/11/14 13:30] – created jglan | exercises:common:lr-tddft [2022/11/14 13:33] (current) – jglan | ||
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+ | This is a copy from [[https:// | ||
+ | ]], written by Augustin Bussy. | ||
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+ | The details of the method can be found in [[ https:// | ||
+ | |||
====== How to run XAS LR-TDDFT calculations ====== | ====== How to run XAS LR-TDDFT calculations ====== | ||
- | This a a short tutorial on how to run near-edge X-ray absorption spectroscopy calculations using linear-response TDDFT. The method is implemented in CP2K under the XAS_TDP name. It relies on core-level specific approximations that enables | + | This is a short tutorial on how to run near-edge X-ray absorption spectroscopy calculations using linear-response TDDFT. The method is implemented in CP2K under the XAS_TDP name. It relies on core-level specific approximations that enable |
===== Brief theory recap ===== | ===== Brief theory recap ===== |
exercises/common/lr-tddft.1668432648.txt.gz · Last modified: 2022/11/14 13:30 by jglan