This course provides a comprehensive introduction to Density Functional Theory (DFT) and its extensions, equipping students with both theoretical foundations and hands-on computational skills. The curriculum covers essential DFT methodologies, including Kohn-Sham DFT, Classical DFT (cDFT), with applications in materials science, electrochemistry, and biophysics. Students will gain practical experience using state-of-the-art quantum chemistry and solid-state simulation software, such as Gaussian, GAMESS, ORCA, and Quantum ESPRESSO (QE), to model electronic properties, ionic transport, and reaction mechanisms in complex systems.
Topics Covered
- Fundamentals of Kohn-Sham DFT
- Principles of electronic structure calculations
- Self-consistent field (SCF) methods and total energy calculations
- Exchange-Correlation Functionals
- Local Density Approximation (LDA)
- Generalized Gradient Approximation (GGA)
- Hybrid functionals
- Computational Aspects in DFT
- Basis sets and pseudopotentials
- Periodic boundary conditions and k-point sampling
- Convergence criteria and accuracy considerations
- Transition State Theory and Reaction Mechanisms
- Statistical mechanics
- Calculating Rates of Chemical Processes Using Transition State Theory
- Electronic and Diffusion Properties
- Infrared (IR) and Raman Spectroscopy Calculations
- Polarizability and Hyperpolarizability Calculations
- Nuclear Magnetic Resonance (NMR) Predictions
- ab initio Molecular Dynamics (MD)
- Classical Density Functional Theory (cDFT)
- Fundamentals of classical DFT for inhomogeneous fluids
- Applications in gas and fluid adsorption in porous materials
- Classical DFT for electrolyte solutions
Course Structure
- Assignments: Students will engage with reading assignments, including research papers, review articles, and book chapters, with accompanying structured exercises to reinforce theoretical concepts.
- Computational Labs: Hands-on sessions will provide practical experience using Gaussian, GAMESS, ORCA, and Quantum ESPRESSO, focusing on electronic structure calculations and molecular simulations.
- Final Project: Instead of a final exam, students will undertake a computational project applying DFT and multiscale modeling to real-world problems in materials science, electrochemistry, or biophysics. Students may choose from suggested topics or propose a project with instructor approval.
Please remember that the Undergraduate Calendar is always the official source for all course descriptions.