Quantum Molecular and Materials Modeling

Undergraduate / Graduate

Quantum mechanical methods, including quantum chemistry, density functional theory (DFT), and many body perturbation theory, for simulating the properties of molecules and materials will be explored in this course. Numerical algorithms and techniques will be introduced that allow for solution of approximate forms of the Schroedinger and Boltzmann Equations that model structural and transport properties of molecules and materials. The coupling of DFT with molecular dynamics will be detailed for determining finite temperature properties. Coupling of DFT with spin Hamiltonians to study dynamical spin correlations in materials will also be described. Examples of the application of quantum mechanical methods to materials for energy conversion and quantum information technologies will be provided.