SeqQuest is developed at Sandia National Laboratories by Dr. Peter A. Schultz of the Multiscale Dynamic Materials Modeling Department and collaborators. Using SeqQuest, this tool enables users to calculate the total energy, atomic forces and stress for molecules, wires, slabs and bulk systems.

• 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/

nanoHUB presentations

• From density functional theory to defect level in silicon: Does the “band gap problem” matter? by Peter A Schultz

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.

Researchers should cite this work as follows:

• Ravi Pramod Kumar Vedula; Greg Bechtol; Benjamin P Haley; Alejandro Strachan (2011), "nanoMATERIALS SeqQuest DFT," http://nanohub.org/resources/nmst_dft. (DOI: 10254/nanohub-r3982.4).

  BibTex | EndNote

1. density functional theory 1
2. DFT 1