QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. QuantumWise was then acquired by Synopsys in 2017.
Atomistix ToolKit is a further development of TranSIESTA-C, which in turn in based on the technology, models, and algorithms developed in the academic codes TranSIESTA, and McDCal, employing localized basis sets as developed in SIESTA.
Features
Atomistix ToolKit combines density functional theory with non-equilibrium Green's functions for first principles electronic structure and transport calculations of
- electrode—nanostructure—electrode systems (two-probe systems)
- molecules
- periodic systems (bulk crystals and nanotubes)
The key features are
- Calculation of transport properties of two-probe systems under an applied bias voltage
- Calculation of energy spectra, wave functions, electron densities, atomic forces, effective potentials etc.
- Calculation of spin-polarized physical properties
- Geometry optimization
- A Python-based NanoLanguage scripting environment
See also
- Atomistix Virtual NanoLab — a graphical user interface
- NanoLanguage
- Atomistix
- Quantum chemistry computer programs
- Molecular mechanics programs
References
- "QuantumATK Atomic-Scale Modeling for Semiconductor & Materials".
- "Synopsys Strengthens Design-Technology Co-Optimization Solution with Acquisition of QuantumWise".
- Brandbyge, Mads; Mozos, José-Luis; Ordejón, Pablo; Taylor, Jeremy; Stokbro, Kurt (2002). "Density-functional method for nonequilibrium electron transport". Physical Review B. 65 (16): 165401. arXiv:cond-mat/0110650. Bibcode:2002PhRvB..65p5401B. doi:10.1103/PhysRevB.65.165401. S2CID 44943573.
- Taylor, Jeremy; Guo, Hong; Wang, Jian (2001). "Ab initiomodeling of quantum transport properties of molecular electronic devices". Physical Review B. 63 (24): 245407. Bibcode:2001PhRvB..63x5407T. doi:10.1103/PhysRevB.63.245407. hdl:10722/43343.
- Soler, José M.; Artacho, Emilio; Gale, Julian D.; García, Alberto; Junquera, Javier; Ordejón, Pablo; Sánchez-Portal, Daniel (2002). "The SIESTA method forab initioorder-Nmaterials simulation". Journal of Physics: Condensed Matter. 14 (11): 2745–2779. arXiv:cond-mat/0104182. Bibcode:2002JPCM...14.2745S. doi:10.1088/0953-8984/14/11/302. S2CID 250812001.
External links
 | This nanotechnology-related article is a stub. You can help Misplaced Pages by expanding it. |
 | This quantum chemistry-related article is a stub. You can help Misplaced Pages by expanding it. |
 | This article about chemistry software is a stub. You can help Misplaced Pages by expanding it. |