This is a draft accumulation of the electronic structure and molecular dynamics codes hosted on nanoHUB. We will need to link properly to the tools and the supplemental material.

StrainBands

powered by: Electronic structure calculations performed by PWscf and Quantum-Espresso v3.2.2 Maximally-localised Wannier functions calculated by Wannier90 v1.0.2

DFT calculations with Quantum ESPRESSO

ABINIT

QC-Lab powered by GAMESS

nanoMATERIALS SeqQuest DFT powered by Seaquest

nano-Materials Simulation Toolkit powered by Strachan Group MD

There is a topics page on MD which summarizes some of the MD tools: http://nanohub.org/topics/MD

Created on 03 Nov 2010, Last modified on 03 Nov 2010