Analytical time-dependent density functional derivative methods within the RI-J approximation, an approach to excited states of large molecules

摘要: Time-dependent density functional theory (TDDFT) is now well established as an efficient method for molecular excited state treatments. In this work, we introduce the resolution of identity approximation Coulomb energy (RI-J) to gradient calculations. combination with nonhybrid functionals, RI-J leads speed ups in total timings order magnitude compared conventional method; demonstrated oligothiophenes up 40 monomeric units and adamantane clusters. We assess accuracy computed adiabatic excitation energies, structures, vibrational frequencies on a set 36 states. The error introduced by found be negligible deficiencies standard basis sets functionals. Auxiliary optimized ground states are suitable calculations small modifications. conclusion, significantly extends scope applications analytical TDDFT derivative methods photophysics photochemistry.