Chemistry:Atomistix ToolKit
From HandWiki
Atomistix ToolKit (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.[1] QuantumWise was then acquired by Synopsys in 2017.[2] 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,[3] and McDCal,[4] employing localized basis sets as developed in SIESTA.[5]
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". http://quantumwise.com/component/content/article/6-announcement-from-the-ceo.
- ↑ "Synopsys Strengthens Design-Technology Co-Optimization Solution with Acquisition of QuantumWise". https://news.synopsys.com/2017-09-18-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. doi:10.1103/PhysRevB.65.165401. Bibcode: 2002PhRvB..65p5401B.
- ↑ Taylor, Jeremy; Guo, Hong; Wang, Jian (2001). "Ab initiomodeling of quantum transport properties of molecular electronic devices". Physical Review B 63 (24): 245407. doi:10.1103/PhysRevB.63.245407. Bibcode: 2001PhRvB..63x5407T. https://dx.doi.org/10.1103/PhysRevB.63.245407.
- ↑ 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. doi:10.1088/0953-8984/14/11/302. Bibcode: 2002JPCM...14.2745S. https://dx.doi.org/10.1088/0953-8984/14/11/302.
External links
 |
