This is a draft accumulation of the electronic structure and molecular dynamics codes hosted on nanoHUB. When complete, this page will link to both the tools and the supplemental material.
Tools
StrainBands powered by: Electronic structure calculations performed by [PWscf and Quantum-Espresso v3.2.2]. Maximally-localized Wannier functions calculated by [Wannier90 v1.0.2].
- :This tool can be used to explore the influence of strain on first-principles bandstructures of semiconductors.
DFT calculations with Quantum ESPRESSO
- :This tool enables nanoHUB users to run quantum ESPRESSO, a powerful electronic structure code. Users can perform total energy calculations, energy minimization to predict structures, obtain the Kohn-Sham band structure of periodic systems as well as phonons.
QC-Lab powered by GAMESS
nanoMATERIALS SeqQuest DFT powered by Seaquest
nano-Materials Simulation Toolkit powered by Strachan Group MD
Supplemental Material
Molecular dynamics simulations of materials is a topics page on MD which summarizes some of the MD tools.