VASP
VASP, the Vienna Ab-initio Simulation Package, is a computer package used for modeling materials from first principles. The use of plane wave basis sets makes it ideal for solids and periodic structures. A lot of information regarding usage and installation can be found on the wiki. The workshops and lectures found there provide an excellent overview of VASP as well. For a general overview of density functional theory (DFT) see the original Kohn-Sham paper1 and the review paper by Jones and Gunnarsson2.
A Guide to VASP
- Common Calculations in VASP
- Installing VASP
- VASP Input Files and Flags
- VASP Misc. Tips and Tricks
- VASP Output Files
W. Kohn, and L. J. Sham. “Self-Consistent Equations Including Exchange and Correlation Effects,” Physical Review 140(4A), A1133–A1138 (1965). DOI ↩
R. O. Jones, and O. Gunnarsson. “The density functional formalism, its applications and prospects,” Reviews of Modern Physics 61(3), 689–746 (1989). DOI ↩
PROGRAMS
computing programs