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| 1 | ''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.'' | |||
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| 2 | ||||
| 3 | ==Tools== | |||
| 4 | [[Resource(strainbands)]] | |||
| 5 | - | powered by: Electronic structure calculations performed by PWscf and Quantum-Espresso v3.2.2. Maximally-localized Wannier functions calculated by Wannier90 v1.0.2.
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+ | 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]].
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| 7 | :This tool can be used to explore the influence of strain on first-principles bandstructures of semiconductors. | |||
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| 9 | [[Resource(dftqe)]] | |||
| 10 | :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. | |||
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| 12 | [[Resource(abinit)]] | |||
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| 14 | [[Resource(qclab)]] powered by GAMESS | |||
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| 16 | [[Resource(nmst_dft)]] powered by Seaquest | |||
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| 18 | [[Resource(matsimtk)]] powered by Strachan Group MD | |||
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| 20 | ==Supplemental Material== | |||
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| 22 | [/topics/MD Molecular dynamics simulations of materials] is a topics page on MD which summarizes some of the MD tools. | |||