By Ravi Pramod Kumar Vedula1, Greg Bechtol1, Benjamin P Haley1, Alejandro Strachan1

1. Purdue University

DFT calculations of materials

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Version 1.6 - published on 25 Mar 2016

doi:10.4231/D3K931744 cite this

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This tool provides access to the density functional theory code !SeqQuest via !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.

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SeqQuest, a density functional theory code from Sandia National Laboratories.


  • Graphical Interface: Ravi Vedula, Gregory Bechtol, Benjamin Haley, and Alejandro Strachan
  • Simulation Engine: Peter A. Schultz, Sandia National Laboratories and collaborators.


nanoHUB presentations

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 here

Cite this work

Researchers should cite this work as follows:

  • Please refer to the SeqQuest webpage for information about the simulation engine.
  • Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan (2016), "nanoMATERIALS SeqQuest DFT," (DOI: 10.21981/D3K931744).

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