List of software for nanostructures modeling

This is a list of computer programs that are used to model nanostructures at the levels of classical mechanics[1] and quantum mechanics.

  • Ascalaph Designer
  • Atomistix ToolKit and Virtual NanoLab[2]
  • CoNTub
  • CP2K
  • CST Studio Suite[3]
  • Deneb[4] – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages
  • Exabyte.io[5] - a cloud-native integrated platform for nanoscale modeling, supporting simulations at multiple scales, including Density Functional Theory and Molecular Dynamics
  • LAMMPS – Open source molecular dynamics code
  • MAPS - Graphical user interface to build complex systems (nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Espresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee) simulations
  • nanoHUB allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures
  • Ninithi – carbon nanotube, graphene, and Fullerene modelling software
  • Nanoengineer-1[6] – developed by company Nanorex, but the website doesn't work, may be unavailable
  • NEMO 3-D[7] – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab[8]
  • Nanotube Modeler[9]
  • Materials Design MedeA[10]
  • Materials Studio
  • Materials Square[11] - a cloud-based materials simulation web platform, provides GUI for Quantum Espresso, LAMMPS, and Open Calphad
  • MBN Explorer and MBN Studio[12][13]
  • MD-kMC[14]
  • PARCAS[15][16][17] – Open source molecular dynamics code
  • SAMSON: interactive carbon nanotube modeling[18] and simulation[19]
  • Scigress
  • TubeASP[20]
  • Tubegen[21]
  • Wrapping[22]
Three dimensional molecular model of an all-carbon tubular fullerene.

See also

References
  1. Huhtala, Maria; Kuronen, Antti; Kaski, Kimmo (2002). "Carbon nanotube structures: molecular dynamics simulation at realistic limit" (PDF). Computer Physics Communications. 146 (1): 30. Bibcode:2002CoPhC.146...30H. doi:10.1016/S0010-4655(02)00432-0. Archived from the original (PDF) on 27 June 2008.
  2. Brandbyge, Mozos, Ordejón, Taylor and Stokbro (2002). "Density-functional method for non-equilibrium electron transport". Physical Review B. 65 (16): 165401. arXiv:cond-mat/0110650. Bibcode:2002PhRvB..65p5401B. doi:10.1103/PhysRevB.65.165401.CS1 maint: multiple names: authors list (link)
  3. CST Studio Suite
  4. Deneb
  5. Exabyte
  6. Nanoengineer-1 Archived 2015-08-01 at the Wayback Machine
  7. NEMO 3-D
  8. Quantum Dot Lab
  9. Nanotube Modeler
  10. Materials Design MedeA
  11. Materials Square
  12. I.A. Solov'yov; A.V. Korol; A.V. Solov'yov (2017). Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer. Springer International Publishing. ISBN 978-3-319-56085-4.
  13. "MBN Explorer and MBN Studio software".
  14. MD-kMC
  15. Nordlund, K.; Ghaly, M.; Averback, R. S.; Caturla, M.; Diaz de la Rubia, T.; Tarus, J. (1998-04-01). "Defect production in collision cascades in elemental semiconductors and fcc metals". Physical Review B. 57 (13): 7556–7570. Bibcode:1998PhRvB..57.7556N. doi:10.1103/PhysRevB.57.7556.
  16. Ghaly, Mai.; Nordlund, Kai.; Averback, R. S. (1999). "Molecular dynamics investigations of surface damage produced by kiloelectronvolt self-bombardment of solids". Philosophical Magazine A. 79 (4): 795–820. Bibcode:1999PMagA..79..795G. doi:10.1080/01418619908210332. ISSN 0141-8610.
  17. Nordlund, K. (1995). "Molecular dynamics simulation of ion ranges in the 1–100 keV energy range". Computational Materials Science. 3 (4): 448–456. doi:10.1016/0927-0256(94)00085-q. ISSN 0927-0256.
  18. SAMSON Element: Nanotube creator
  19. SAMSON Element: Brenner interaction model
  20. TubeASP
  21. Tubegen
  22. Wrapping
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