基于粒子-粒子随机相位近似和塔姆-丹科夫近似的锥形交叉
Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations.
作者信息
Yang Yang, Shen Lin, Zhang Du, Yang Weitao
机构信息
Department of Chemistry, Duke University , Durham, North Carolina 27708, United States.
Department of Physics, Duke University , Durham, North Carolina 27708, United States.
出版信息
J Phys Chem Lett. 2016 Jul 7;7(13):2407-11. doi: 10.1021/acs.jpclett.6b00936. Epub 2016 Jun 15.
Abstract
The particle-particle random phase approximation (pp-RPA) and the particle-particle Tamm-Dancoff approximation (pp-TDA) are applied to the challenging conical intersection problem. Because they describe the ground and excited states on the same footing and naturally take into account the interstate interaction, these particle-particle methods, especially the pp-TDA, can correctly predict the dimensionality of the conical intersection seam as well as describe the potential energy surface in the vicinity of conical intersections. Though the bond length of conical intersections is slightly underestimated compared with the complete-active-space self-consistent field (CASSCF) theory, the efficient particle-particle methods are promising for conical intersections and nonadiabatic dynamics.
摘要
粒子-粒子随机相位近似（pp-RPA）和粒子-粒子塔姆-丹科夫近似（pp-TDA）被应用于具有挑战性的锥形交叉问题。由于它们在相同基础上描述基态和激发态，并自然地考虑了态间相互作用，这些粒子-粒子方法，特别是pp-TDA，能够正确预测锥形交叉缝的维度，并描述锥形交叉附近的势能面。尽管与完全活性空间自洽场（CASSCF）理论相比，锥形交叉的键长被略微低估，但高效的粒子-粒子方法在处理锥形交叉和非绝热动力学方面很有前景。
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