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By Benjamin P Haley1, Greg Bechtol1, Alejandro Strachan1

1. Purdue University

DFT calculations of materials

Launch Tool

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Archive Version 1.0
Published on 01 Feb 2010
Latest version: 1.5. 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.

Tags, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.