硼团簇光吸收的大尺度第一性原理组态相互作用计算
Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
摘要：
我们对硼团簇B $_{n}$（n=2- 5）进行了系统的大尺度全电子关联计算，研究了它们的线性光学吸收谱。考虑了每个簇的几种可能的异构体，并在耦合簇单双（CCSD）理论水平上优化了它们的几何构型。在优化的基态几何结构基础上，采用多参考单双组态相互作用（MRSDCI）方法计算了不同团簇的激发态，该方法在精细水平上考虑了电子相关效应.这些CI波函数被用来计算跃迁偶极矩阵元连接地面和各种激发态的不同集群，最终导致其线性吸收光谱。我们的结果相对于基集的收敛性，以及CI展开的大小进行了仔细的检查。组态对各种激发态的体波函数的贡献表明，所涉及的激发是集体的等离子体激元类型。
英文摘要：
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupled-cluster singles doubles (CCSD) level of theory. Using the optimized ground-state geometries, excited states of different clusters were computed using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. These CI wave functions were used to compute the transition dipole matrix elements connecting the ground and various excited states of different clusters, eventually leading to their linear absorption spectra. The convergence of our results with respect to the basis sets, and the size of the CI expansion were carefully examined. The contribution of configurations to many body wavefunction of various excited states suggests that the excitations involved are collective, plasmonic type.
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