This tool provides access to the density functional theory code SeqQuest via nanoHUB.org.
SeqQuest is being developed at Sandia National Laboratories by Dr. Peter A. Schultz of the
Multiscale Dynamic Materials Modeling Department and collaborators. Using SeqQuest the
tool enables users to calculate the total energy, atomic forces and stress for molecules,
wires, slabs and bulk systems.
SeqQuest, a density functional theory code from Sandia National Laboratories.
*Graphical Interface: Benjamin Haley, Gregory Bechtol, 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 https://nanohub.org/resources/5495
* Selected papers:
"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.
Many more in: http://dft.sandia.gov/Quest/SeqQ_Publications.html
Cite this work
Researchers should cite this work as follows:
Please refer to SeqQuest webpage for information about the simulation engine. http://dft.sandia.gov/Quest/