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Calculating NMR chemical shifts using the augmented plane-wave method

机译：使用增强平面波方法计算NMR化学位移

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Density functional theory (DFT) calculations of the magnetic shielding for solid state nuclear magnetic resonance (NMR) provide an important contribution for the understanding of the experimentally observed chemical shifts. Therefore, methods allowing us to compute those parameters with high precision are very valuable. Recently, we have presented a formalism for computing the NMR parameters in solids based on the augmented plane wave (APW) method [Phys. Rev. B 85, 035132 (2012)]. In the present work we derive an improvement of the original schema, which greatly boosts its precision and efficiency. Although the APW method is virtually an exact method for the ground state wave functions in a solid, its optimized basis set is incomplete and we need to extend it by including basis functions containing the radial derivative of the standard APW basis functions in order to efficiently describe the perturbation due to a magnetic field. In addition we also include the core states in the first-order perturbation formula correcting an error resulting from separation of the core and valence states. These allow us to obtain the NMR parameters that are nearly numerically exact within a given DFT functional.
机译：固态核磁共振（NMR）的磁屏蔽的密度泛函理论（DFT）计算为理解实验观察到的化学位移提供了重要的贡献。因此，允许我们以高精度计算这些参数的方法非常有价值。最近，我们提出了一种基于增强平面波（APW）方法计算固体中NMR参数的形式方法。 B 85，035132（2012）。在当前的工作中，我们对原始模式进行了改进，从而极大地提高了其精度和效率。尽管APW方法实际上是用于固体中基态波函数的精确方法，但其优化的基集并不完整，我们需要通过包含包含标准APW基函数的径向导数的基函数来扩展它。由于磁场引起的扰动。此外，我们还将一阶扰动公式中的核心状态包括在内，以校正由核心状态和价态分离引起的误差。这些使我们能够在给定的DFT功能范围内获得在数值上几乎精确的NMR参数。

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