Computational Quantum Chemistry for Molecular and Extended Systems

Understanding how molecules and materials behave at the atomic level is crucial for modern chemical engineering, materials science, and nanotechnology. This text-only course guides you through the fundamental principles of quantum mechanics applied to chemical systems without requiring an advanced physics degree. You will transition from understanding basic wave functions to setting up, running, and analyzing quantum chemical calculations for both isolated molecules and extended crystalline structures. What you'll learn: 1. Learn the fundamental principles of quantum mechanics, wave functions, and the Schrödinger equation. 2. Apply Hartree-Fock and Density Functional Theory (DFT) to calculate molecular properties and geometries. 3. Model extended systems, including periodic solids, surfaces, and crystal lattices. 4. Understand the role of basis sets, pseudopotentials, and modern exchange-correlation functionals. 5. Explore modern high-throughput computational screening and the integration of machine learning potentials in materials design. 6. Practice interpreting computational output files to extract thermodynamic and electronic properties. The course begins with foundational quantum chemistry concepts and terminology before transitioning into practical calculations for molecular and solid-state systems. Through clear written explanations and structured exercises, you will develop the intuition needed to choose the right computational methods for various engineering problems. This course is designed for chemistry, physics, and engineering students, as well as professionals looking to enter the field of molecular modeling. No prior computational chemistry experience is required. Start exploring the atomic world and modeling new materials today.