New AB Initio Based Density Functional Methods for Molecules, Polymers, and Crystals

摘要

My efforts in the Density Functional Theory (DFT) project of Dr. Bartlett's research group have been limited to the implementation of analytical energy gradients with respect to nuclear displacement in ACES2. The most immediate benefit of this work is analytical geometry optimizations and finite- difference vibrational frequencies with analytical gradients.