All-electron magnetic response with pseudopotentials: NMR chemical shifts

被引：1534

作者：

Pickard, CJ

Mauri, F

机构：

[1] Univ Kiel, Inst Geowissensch, D-24098 Kiel, Germany

[2] Univ Paris 06, Lab Mineral Cristallog Paris, F-75252 Paris 05, France

来源：

PHYSICAL REVIEW B | 2001年 / 63卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.63.245101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the projector augmented-wave approach of Blochl [P. E. Blochl, Phys. Rev. B 50, 17 953 (1994)] and the method of Mauri et al. [F. Mauri, B. G. Pfrommer, and S. G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.

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页数：13

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