All-electron magnetic response with pseudopotentials: NMR chemical shifts
All-electron magnetic response with pseudopotentials: NMR chemical shifts
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DOI：
10.1103/physrevb.63.245101
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发表时间：
2001-06-15
影响因子：
3.7
通讯作者：
Mauri, F
中科院分区：
文献类型：
--
作者：
Pickard, CJ;Mauri, F
本文提出了一种用赝势从头计算绝缘体全电子NMR化学位移的理论。它是制定为有限和无限周期系统，是基于一个扩展的投影增广波的方法布洛赫[P。E。Blochl，B 50，17 953（1994）]和Mauri等人[F.毛里，B。G. Pfrommer和S. G.路易，物理评论员。77，5300（1996）]。该理论成功地验证了分子的量子化学结果的选择比较，并在周期性系统的比较与平面波全电子结果金刚石。
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.