Challenges in Molecular Modeling Engaged from Two Distinct Theoretical Perspectives
Abstract
My doctoral research has been focused on how to approach intermolecular interactions from two different perspectives: the Effective Fragment Potential (EFP) method and Density Functional Theory (DFT). This dissertation essentially presents a summary of my work on these two fields. The document consists of two parts, each organized in chronological order. Important problems in DFT, such as the accurate description of charge transfer, dispersion, and excited states, are addressed in the first part. The purpose of the second part is two-fold. First, to provide an inclusive, fully-detailed, and up-to-date description of EFP. Hopefully, it will serve as an accessible guide to the theory behind the method, which to the best of my knowledge is still missing in the literature. And second, to engage important challenges in the vastly unexplored field of molecular dynamics (MD) with the EFP method: the determination of the melting point of the EFP water model, analysis of the computational cost of MD simulations with the EFP method, and alternatives to achieve better efficiency when performing these simulations. Additionally, the information compiled in this document intends to be complete enough to guarantee that my work can be reproduced, and to serve as a base for the generation of new ideas in both fields.
Degree
Ph.D.
Advisors
Slipchenko, Purdue University.
Subject Area
Chemistry|Physical chemistry
Off-Campus Purdue Users:
To access this dissertation, please log in to our
proxy server.