Please join Yale Chemistry for a thesis seminar with Mathew Chow, Hammes-Schiffer Lab.
Title: Development of Nuclear-Electronic Orbital Methods for Simulating Hydrogen Quantization in the Condensed Phase
Abstract: The nuclear-electronic orbital (NEO) approach treats electrons and specified nuclei quantum mechanically at the same level. Beyond a static description, there are also various strategies for performing direct dynamics within the NEO framework that have been developed, such as adiabatic ground state NEO density functional theory (NEO-DFT) dynamics and real-time time-dependent DFT (RT-TDDFT) dynamics. These methods can be extended into condensed environments such as solutions or biological systems. In this thesis seminar, I will discuss these methodological developments and share examples of their application.
