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Optimizing the $U_{eff}$ value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
- Publication Year :
- 2019
-
Abstract
- The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic chemical shifts. However, the calculated properties are very sensitive to the Hubbard correction value $U_{eff}$. Here the double Fermi-contact-shift verification approach with DFT+U method is proposed with much higher computational efficiency, that is, simultaneously calculate the Fermi-contact shifts on two nuclei ($^{6}Li$ and $^{17}O$) to predict the optimal $U_{eff}$. The optimal $U_{eff}$ is also helpful to the calculations of quadrupolar coupling constant $C_{Q}$, $g$-factor, band structure and density of states.
- Subjects :
- Physics - Chemical Physics
Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1907.10276
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1016/j.cplett.2019.136779