Dataset: Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches
| Main Authors: | De Santis, Matteo, Vallet, Valerie, Severo Pereira Gomes, Andre |
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| Format: | info dataset Journal |
| Terbitan: |
, 2021
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/5729961 |
Daftar Isi:
- This dataset collects the outputs from real-time TDDFT simulation of X-ray absorption of halides in model systems, using the frozen density embedding (FDE) and block-orthogonalized Manby-Miller embedding (BOMME), as well as processing tools and scripts used to carry out the calculations.