Published July 24, 2024
| Version v1
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Band gaps and a few properties more of metals, metal oxides and carbon materials
Description
We achieved to create a database of electronic structure properties of bulk materials (metals, metal oxides, carbon) with a good relative accuracy compared to experimental values and minimal computational cost using density functional theory and semi-empirical quantum mechanical methods.
Files
SIESTA & PM6 - PM7 vs Exp.pdf
Additional details
Related works
- Is described by
- Journal article: 10.1039/D1CP01116B (DOI)