''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.''

[[Image(strainbands3.png, 200, class=align-right)]] 

==Tools==
[[Resource(strainbands)]] 
powered by:  Electronic structure calculations performed by [[/www.pwscf.org/ PWscf and Quantum-Espresso v3.2.2]].  Maximally-localized Wannier functions calculated by [[/www.wannier.org/ Wannier90 v1.0.2]].

 :This tool can be used to explore the influence of strain on first-principles bandstructures of semiconductors.

[[Resource(dftqe)]]
 :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. 

[[Resource(abinit)]] [[Image(benzene_wavefunction-tn.gif, 200, class=align-right)]]
 :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using pseudopotentials and a planewave basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulation using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors. In addition to the main ABINIT code, different utility programs are provided.
 :[/www.abinit.org/ Official ABINIT site]
 :[/www.abinit.org/documentation/helpfiles/for-v5.7/users/new_user_guide.html ABINIT New User Guide]

[[Resource(qclab)]] powered by GAMESS [[Image(qclab_tn.gif, 200, class=align-right)]]
 :QC-Lab - Quantum Chemistry Lab.  It provides Ab Initio and DFT molecular and electronic structure calculations of small molecules.

[[Resource(nmst_dft)]] powered by Seaquest

[[Resource(matsimtk)]] powered by Strachan Group MD

==Supplemental Material==

[/topics/MD Molecular dynamics simulations of materials] is a topics page on MD which summarizes some of the MD tools.