Authors
Zachary Michael Sparrow
Publication date
2023
Institution
Cornell University
Description
Computing the ground state energy for a given molecular or condensed phase system is important for the understanding and theoretical prediction of chemical reaction thermodynamics and kinetics as well as molecular and materials properties. These tasks have far-reaching applications within chemistry, physics, and materials science alike. Consequently, the last several decades have seen the development of numerous so-called electronic structure theories to address this problem. Among these, density functional theory (DFT) has skyrocketed in popularity due to its favorable trade-off between accuracy and computational cost, resulting in hundreds of density functional approximations (DFAs), most of which can be classified into empirical/non-empirical approximations used primarily for molecular/condensed phase systems, respectively. In this thesis, I will discuss the development of both DFAs that bridge this …