Course Overview: Welcome to the atomic-level world of Computational Chemistry and Physics. This course is meticulously designed to demystify Density Functional Theory (DFT), the most popular method for electronic structure calculation in material science and chemistry. Whether you are a chemist trying to predict reaction pathways or a physicist exploring new materials, this course provides the essential toolkit to simulate and analyze molecular behavior in silico.

What You Will Learn: We have structured the curriculum into 3 distinct modules covering 10 comprehensive classes, taking you from the fundamental Schrödinger equation to visualizing complex electronic properties.

Module 1: Theoretical Framework of DFT: Build a strong foundation by understanding the quantum mechanical principles behind DFT. Learn how to choose the correct "tools" for your research by understanding the differences between various Functionals and Basis Sets.

Module 2: Running Calculations & Optimization: Dive into the practical execution of DFT. Learn how to construct molecules digitally, perform Geometry Optimization to find stable structures, and conduct Frequency Analysis to verify results and calculate thermochemical properties.

Module 3: Electronic Properties & Visualization: Move from calculation to interpretation. Master the analysis of frontier molecular orbitals (HOMO-LUMO), calculate Band Gaps and Density of States (DOS), and learn how to use visualization software to generate publication-quality figures.

Who Should Attend:

• Undergraduate and Postgraduate students in Chemistry, Physics, and Material Science.

• Experimental researchers looking to validate their lab results with computational data.

• Anyone interested in learning software packages like Gaussian, ORCA, or VASP.

Outcome: By the end of this course, you will have a solid theoretical understanding of DFT, the practical skills to set up and run independent simulations, and the ability to interpret and visualize electronic data for research publications.