Optical excitations of defects in realistic nanoscale silica clusters: Comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods
M. A. Zwijnenburg, C. Sousa, A. A. Sokol, and S. T. Bromley
Optical excitations of low energy silica (SiO) clusters obtained by global optimization, as opposed to constructed by hand, are studied using a range of theoretical methods. By focusing on the lowest energy silica clusters we hope to capture at least some of the characteristic ways by which the dry ... [J. Chem. Phys. 129, 014706 (2008)] published Thu Jul 3, 2008.