Version 1.0
Dataset: Environment effects on X-ray absorption spectra with quantum embedded real-time Time-dependent density functional theory approaches
De Santis, Matteo;Vallet, Valerie;Severo Pereira Gomes, Andre
Description
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.
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Publication Details
DOI
Publisher
Zenodo
Subfield
Materials Chemistry
Field
Materials Science
Domain
Physical Sciences
Confidence Score
100%
Source
Open Alex
Keywords
real-time propagationtime-dependent density functional theoryfrozen density embeddingBlock-orthogonalized Manby-Miller embeddingX-ray absorption spectroscopyhalides