赝势的从头算逆NMR方法
An ab-initio converse NMR approach for pseudopotentials
摘要：
本文推广了最近发展起来的逆NMR方法[T. Thonhauser，D. Ceresoli，A. Mostofi，N.马尔扎里河Resta和D. Vanderbilt，\textbf{131}，101101（2009）]，使得它可以与范数守恒的非局部赝势结合使用。这种扩展允许有效的从头计算NMR化学位移的元素内的便利的平面波赝势的方法比氢。我们已经测试了我们的方法在几个有限的和周期性的系统，发现非常好的协议与既定的方法和实验结果。
英文摘要：
We extend the recently developed converse NMR approach [T. Thonhauser, D. Ceresoli, A. Mostofi, N. Marzari, R. Resta, and D. Vanderbilt, J. Chem. Phys. \textbf{131}, 101101 (2009)] such that it can be used in conjunction with norm-conserving, non-local 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.
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