Facilitating Realistic and Efficient Applications of Ab Initio Electronic Dynamics for Polyatomic Systems

Thesis (Ph.D.)--University of Washington, 2016-06

Tremendously useful insights for the design and development of nano-scale systems, e.g. photovoltaics devices, can be gained from studying molecular process and reactions using \textit{ab initio} electronic dynamics, i.e. applying methods derived from the time-dependent Scho{\"o}dinger equation (TDSE) to describe movement of electrons. This work will examine how we can optimize and adapt one such method, the time-dependent density functional theory (TD-DFT) formalism, which has been proven to be efficient and relatively accurate, to complex and large molecules such as polymeric structures. After the benefits and shortcomings of TD-DFT has be thoroughly considered, we will present attempts -- with varying degrees of success, at augmenting and mitigating the deficiency of TD-DFT.