By Benjamin P Haley1, Greg Bechtol1, Alejandro Strachan1

1. Purdue University

DFT calculations of materials

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Published on 01 Feb 2010 All versions

doi:10.4231/D3MC8RG1D cite this



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

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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.


*nanoHUB.or 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. Many more in:

Cite this work

Researchers should cite this work as follows:

  • Please refer to SeqQuest webpage for information about the simulation engine.
  • Benjamin P Haley; Greg Bechtol; Alejandro Strachan (2016), "nanoMATERIALS SeqQuest DFT," (DOI: 10.4231/D3MC8RG1D).

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