First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes
First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes
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DOI：
10.1103/physrevb.85.115430
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发表时间：
2012-01
影响因子：
3.7
通讯作者：
V. Filidou;D. Ceresoli;J. Morton;F. Giustino
中科院分区：
文献类型：
--
作者：
V. Filidou;D. Ceresoli;J. Morton;F. Giustino
最近，在量子信息技术的核自旋纠缠背景下，光激发富勒烯超精细相互作用的研究变得越来越重要。我们在这里报告了光激发富勒烯衍生物以及小有机自由基的超精细耦合参数的第一性原理赝势研究。计算是在规范不变的投影仪增强波方法中进行的[C.皮卡德和 F.毛里，物理学家。 Rev. B. 63, 245101 (2001)]。为了确定这种方法的准确性，我们将我们的结果与全电子计算和实验进行比较。在富勒烯衍生物的情况下，我们研究了自旋三重态激子态的超精细耦合，并将我们的计算与最近的电子顺磁共振测量进行了比较[M.沙夫里等人，物理学。莱特牧师。 104、200501(2010)]。我们根据最近提出的在光激发发色团中纠缠远程核自旋的建议来讨论我们的结果。
The study of hyperfine interactions in optically excited fullerenes has recently acquired importance within the context of nuclear spin entanglement for quantum information technology. We here report a first-principles pseudopotential study of the hyperfine coupling parameters of optically excited fullerene derivatives as well as small organic radicals. The calculations are performed within the gauge-invariant projector-augmented wave method [C. Pickard and F. Mauri, Phys. Rev. B. 63, 245101 (2001)]. In order to establish the accuracy of this methodology we compare our results with all-electron calculations and with experiment. In the case of fullerene derivatives we study the hyperfine coupling in the spin-triplet exciton state and compare our calculations with recent electron paramagnetic resonance measurements [M. Schaffry et al., Phys. Rev. Lett. 104, 200501 (2010)]. We discuss our results in light of a recent proposal for entangling remote nuclear spins in photo-excited chromophores.