This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory (DFT) and numerical approximations used in computer simulations. It also exemplifies the use of density functional theory to materials problems.
Links to additional learning resources and online simulation tools in nanoHUB.org are also provided.
Researchers should cite this work as follows:
Burton Morgan 121, Purdue University, West Lafayette, IN