تقرير
A converse approach to the calculation of NMR shielding tensors
| العنوان: | A converse approach to the calculation of NMR shielding tensors |
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| المؤلفون: | Thonhauser, T., Ceresoli, D., Mostofi, Arash A., Marzari, Nicola, Resta, R., Vanderbilt, David |
| المصدر: | J. Chem. Phys. 131, 101101 (2009). |
| سنة النشر: | 2007 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Materials Science |
| الوصف: | We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results. Comment: submitted to Phys. Rev. Lett; second half completely rewritten to address referee's comments |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1063/1.3216028 |
| URL الوصول: | http://arxiv.org/abs/0709.4429 |
| رقم الأكسشن: | edsarx.0709.4429 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1063/1.3216028 |
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