CHEM 740/7400 - Quantum Molecular Dynamics

Description

This reading course provides an introduction to Quantum Molecular Dynamics approaches and their applications. A review of essential concepts of statistical mechanics will first be covered and the Feynman path integral formulation of quantum statistical mechanics will be introduced. Simulation techniques such as path integral Monte Carlo and path integral molecular dynamics will be discussed and illustrated with applications to quantum fluids, the spectroscopy of quantum clusters, the thermodynamics of complex molecules, and the simulation of confined molecules. Real time quantum molecular dynamics approaches will also be introduced and their application to the prediction of spectra and transport properties will be discussed. Some of the topics will be illustrated using computer simulations as problem set assignments. Students will be exposed to state-of-the-art computational algorithms and visualization tools.

Prerequisites: CHEM745 or equivalent with instructor permission

Learning Outcomes

• Understand the theoretical foundations for time dependent methods.

• Understand the limitations of different levels of approximation.

• Expertise in the use of computational algorithms.

• Proficiency in computer simulations and data analysis.

• Develop critical thinking with regards to articles that appear in the literature.

• Further develop Python coding skills.