The intention of this page is to gather material about DFT that can be used by newcommers to DFT or by people that want to learn more about DFT and related topics.
- Basis sets and Hamiltonians
Ann E. Mattsson
This is a presentation from ASCS2006.
- Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
M. Fuchs and M. Scheffler
Comput. Phys. Commun., Comput. Phys. Commun. 119, 67-98 (1999).
This is a well written article about pseudopotentials and how to generate them. The article is very good reading in itself but the pseudopotential generation code the authors have created is fhi98PP.
- Designing meaningful density functional theory calculations in materials science—a primer
Ann E. Mattsson, Peter A. Schultz, Michael P. Desjarlais, Thomas R. Mattsson, and Kevin Leung Modelling Simul. Mater. Sci. Eng. 13 R1-R31 (2005).