Calculations of NMR chemical shifts with APW-based methods

被引：46

作者：

Laskowski, Robert ^{[1
]}

Blaha, Peter ^{[1
]}

机构：

[1] Vienna Univ Technol, Inst Mat Chem, AT-1060 Vienna, Austria

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 03期

基金：

奥地利科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; PERIODIC-SYSTEMS; 1ST PRINCIPLES; WAVE METHOD; MAS NMR; ASSIGNMENT; PREDICTION; CARBON; STATE;

D O I：

10.1103/PhysRevB.85.035132

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a full potential, all electron augmented plane wave (APW) implementation of first-principles calculations of NMR chemical shifts. In order to obtain the induced current we follow a perturbation approach [Pickard and Mauri, Phys. Rev. B 63, 245101 (2001)] and extended the common APW + local orbital (LO) basis by several LOs at higher energies. The calculated all-electron current is represented in traditional APW manner as Fourier series in the interstitial region and with a spherical harmonics representation inside the nonoverlapping atomic spheres. The current is integrated using a "pseudocharge" technique. The implementation is validated by comparison of the computed chemical shifts with some "exact" results for spherical atoms and for a set of solids and molecules with available published data.

引用

页数：12

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