Exploring Critical Conformations: State Searching and Sampling in Both Germanium Chains and Ice

Abstract

Molecular conformation plays a critical role in the properties of systems in both the condensed or vapor states. The ensemble of conformations dictates structural properties, average energy, heat capacities, and other thermodynamic and dynamic quantities. Here, we explore the role of conformation in proton ordering and orientational defect formation in ice as well as strategies for exhaustive conformer searching for molecules using Group IV element backbones. In the ice systems, we show algorithmic strategies for seeking optimized proton disordered crystals that satisfy the Bernal-Fowler ice rules. In the Group IV molecule investigations, we develop an automated strategy for seeking the optimal low energy conformer and uncover previously unreported deficiencies in common computational software used in investigating Germanium complex energies.