Ab initio converse NMR approach for pseudopotentials

被引：23

作者：

Ceresoli, D. ^{[1
]}

Marzari, N. ^{[1
,2
]}

Lopez, M. G. ^{[3
]}

Thonhauser, T. ^{[3
]}

机构：

[1] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[2] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

[3] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 18期

关键词：

CHEMICAL-SHIFTS; STACKING INTERACTIONS;

D O I：

10.1103/PhysRevB.81.184424

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We extend the recently developed converse NMR approach [Thonhauser et al., J. Chem. Phys. 131, 101101 (2009)] such that it can be used in conjunction with norm-conserving, nonlocal pseudopotentials. This extension permits the efficient ab initio calculation of NMR chemical shifts for elements other than hydrogen within the convenience of a plane-wave pseudopotential approach. We have tested our approach on several finite and periodic systems, finding very good agreement with established methods and experimental results.

引用

页数：10

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