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Three dimensional molecular model of an all-carbon tubular fullerene.
This is a list of computer programs that are used to model nanostructures at the levels of classical mechanics[1] and quantum mechanics.
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- Atomistix ToolKit and Virtual NanoLab[2]
- 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 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]
- TubeASP[20]
- Tubegen[21]
- Wrapping[22]
See also[edit]
References[edit]
Vasp Tutorial
- ^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.
- ^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)
- ^CST Studio Suite
- ^Deneb
- ^Exabyte
- ^Nanoengineer-1Archived 2015-08-01 at the Wayback Machine
- ^NEMO 3-D
- ^Quantum Dot Lab
- ^Nanotube Modeler
- ^Materials Design MedeA
- ^Materials Square
- ^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. ISBN978-3-319-56085-4.
- ^'MBN Explorer and MBN Studio software'.
- ^MD-kMC
- ^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.
- ^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. ISSN0141-8610.
- ^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. ISSN0927-0256.
- ^SAMSON Element: Nanotube creator
- ^SAMSON Element: Brenner interaction model
- ^TubeASP
- ^Tubegen
- ^Wrapping
Vasp Software
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