Recommendations

.1If you are using a plane-wave DFT code like VASP:
.aRead at least Chapters 1-3, 8, and 10 of Density Functional Theory: A Practical Introduction by Sholl and Steckel.
.bAs-needed, refer to the  Computational Materials Physics video series  for select topics of interest.
.2If you are using a molecular DFT package:
.aRead Chapter 8 and 10 of Essentials of Computational Chemistry: Theories and Models.
.bAs-needed, refer to Introduction to Computational Chemistry by Jensen for select topics of interest.
.3If you are studying MOFs, skim  "Electronic Structure Modeling of Metal-Organic Frameworks."