A converse approach to the calculation of NMR shielding tensors

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.

submitted to Phys. Rev. Lett; second half completely rewritten to address referee's comments

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Orbital magnetization in periodic insulators
• Quantum Theory of Orbital Magnetization and its Generalization to Interacting Systems

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