Nano Life

Large-scale first-principles configuration-interaction calculations of optical absorption in boron clusters

We have performed systematic large-scale all-electron correlated calculations on boron clusters Bn(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, the 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.