Mahdisadjadi/Self-Consistent Density Functional Theory Calculations with Quantum ESPRESSO.ipynb

Silicon, Aluminum, Iron, and Graphene are characterized with a popular Fortran implementation of the self-consistent density functional theory -- Quantum ESPRESSO. An introduction to DFT and using QE is given, and results for Silicon are compared with those of previous calculations using the empirical pseudopotential and tight-binding methods.