Course Overview
Design topological materials, optimize crystals, and simulate nanoscale configurations using density functional theory (DFT).
Explore computational design of solids and molecules. This course blends condensed matter physics theories with hands-on practice in Quantum ESPRESSO and VASP. Projects involve designing photovoltaic crystals.
Course Curriculum
Module 1: Crystal Lattices and reciprocal space
Module 2: Born-Oppenheimer Approximation and Hartree-Fock
Module 3: Density Functional Theory (DFT) Essentials
Module 4: Phonons and Structural Optimizations
Module 5: Modern Materials Synthesis Modeling
Prerequisites
- Understanding of Solid State Physics and introductory thermodynamics.
Key Outcomes
- Generate crystal structural files, compute band structures, interpret density of states (DOS) graphs, and predict elastic coefficients of novel alloys.
Instructor In Charge
Prof. Sarah Jenkins
Senior Professor of Computational ChemistryProf. Jenkins conducts research in molecular dynamics and battery electrode design using quantum modeling algorithms.