Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency,Journal of Chemical Theory and Computation

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Calculation of Magnetic Shielding Constants with meta-GGA Functionals Employing the Multipole-Accelerated Resolution of the Identity: Implementation and Assessment of Accuracy and Efficiency
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2017-12-28 00:00:00 , DOI: 10.1021/acs.jctc.7b01115
Kevin Reiter ₁ , Fabian Mack ₂ , Florian Weigend _{1,

2}

Affiliation

We present a highly efficient implementation for density functional calculations of chemical shielding constants. It employs the multipole-accelerated resolution of the identity for the calculation of the Coulomb part, which complements the usage of low order scaling routines for the evaluation of the exchange-correlation part and the Hartree–Fock exchange part. Introduced errors for shifts of chemical shielding constants of H, C, F, and P are evaluated for respective test sets of molecules and are related to the accuracy of shifts obtained with hybrid and nonhybrid functionals of the generalized gradient approximation type as well as for meta-GGA functionals themselves. Efficiency is demonstrated for α-d-glucose chains with more than 2500 atoms on a single CPU as well as with an OpenMP parallelized version.

中文翻译：

使用具有身份的多极加速分辨率的meta-GGA功能计算电磁屏蔽常数：准确性和效率的实现和评估

我们为化学屏蔽常数的密度泛函计算提供了一种高效的实现方法。它使用身份的多极加速分辨率来计算库仑部分，从而补充了低阶缩放例程的使用，以评估交换相关部分和Hartree-Fock交换部分。针对分子的各个测试集评估了H，C，F和P的化学屏蔽常数偏移的引入误差，并且与使用广义梯度近似类型的杂化和非杂化功能以及元数据获得的偏移的准确性有关-GGA功能本身。在单个CPU上以及OpenMP并行版本中，具有超过2500个原子的α- d-葡萄糖链的效率得到了证明。

更新日期：2017-12-28

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