A converse approach to the calculation of NMR shielding tensors
T. Thonhauser, D. Ceresoli, Arash A. Mostofi, Nicola Marzari, R., Resta, and David Vanderbilt
TL;DR
This paper presents a new, simple method for calculating NMR shielding tensors from orbital magnetization derivatives, applicable to various systems, showing good agreement with existing techniques and experiments.
Contribution
It introduces a novel approach based on orbital magnetization derivatives for NMR shielding calculations, applicable to both isolated and periodic systems.
Findings
Good agreement with established methods
Accurate results for hydrocarbons, diamond, and water
Applicable to diverse system types
Abstract
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.
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Taxonomy
TopicsAdvanced NMR Techniques and Applications · NMR spectroscopy and applications · Quantum, superfluid, helium dynamics