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A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems
Abstract
We present a new method for computing NMR chemical shifts and magnetic susceptibilities in extended systems through an ab initio density functional perturbation theory approach. The method is applicable to crystalline and amorphous insulators under periodic boundary conditions, as well as to isolated molecules. The formalism exploits the exponentially decaying nature of localized Wannier orbitals. We have implemented the method in the context of a plane wave pseudopotential approach. The results are in good agreement with experiment and with calculations that use other theoretical methods.
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Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Calculations of magnetically induced current densities: theory and applications
Sundholm, D., Fliegl, H., & Berger, R. J. F. (2016) · WIREs Computational Molecular Science · doi:10.1002/wcms.1270 · Cited by 373
Metadata
- Authors
- Sebastiani, D., & Parrinello, M.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-02-16
- Volume
- 105
- Issue
- 10
- Pages
- 1951-1958
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2086170974
- Cited by
- 208
- References
- 0
- FWCI
- 8.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sebastiani, D., & Parrinello, M. (2001). A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp002807j
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