This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.
- Graphical Interface: Ravi Vedula, Gregory Bechtol, Benjamin Haley, and Alejandro Strachan
- Simulation Engine: Peter A. Schultz, Sandia National Laboratories and collaborators. http://dft.sandia.gov/Quest/
- From density functional theory to defect level in silicon: Does the “band gap problem” matter? by Peter A Schultz
- "Designing meaningful density functional theory calculations in materials science—a primer", Ann E Mattsson, Peter A Schultz, Michael P Desjarlais, Thomas R Mattsson, Kevin Leung, Modelling Simul. Mater. Sci. Eng. 2004 vol. 13 (1) pp. R1-R31.
- "Theory of Defect Levels and the “Band Gap Problem” in Silicon", Peter A Schultz, Phys. Rev. Lett. 2006 vol. 96 (24) pp. 4.
- "Structures and energetics of silicon nanotubes from molecular dynamics and density functional theory", Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan, Phys. Rev. B 2008 vol. 78 (20) pp. 205315.
Cite this work
Researchers should cite this work as follows:
- Please refer to the SeqQuest webpage for information about the simulation engine.
- ab initio
- band structure
- density functional theory