Atomistix ToolKit explained

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

1. Web site: QuantumATK Atomic-Scale Modeling for Semiconductor & Materials.
2. Web site: Synopsys Strengthens Design-Technology Co-Optimization Solution with Acquisition of QuantumWise.
3. 10.1103/PhysRevB.65.165401. cond-mat/0110650. 2002PhRvB..65p5401B. Density-functional method for nonequilibrium electron transport. Physical Review B. 65. 16. 165401. 2002. Brandbyge. Mads. Mozos. José-Luis. Ordejón. Pablo. Taylor. Jeremy. Stokbro. Kurt. 44943573.
4. Ab initiomodeling of quantum transport properties of molecular electronic devices . 10.1103/PhysRevB.63.245407 . 2001 . Taylor . Jeremy . Guo . Hong . Wang . Jian . Physical Review B . 63 . 24 . 245407 . 2001PhRvB..63x5407T . 10722/43343 . free .
5. The SIESTA method forab initioorder-Nmaterials simulation . 10.1088/0953-8984/14/11/302 . 2002 . Soler . José M. . Artacho . Emilio . Gale . Julian D. . García . Alberto . Junquera . Javier . Ordejón . Pablo . Sánchez-Portal . Daniel . Journal of Physics: Condensed Matter . 14 . 11 . 2745–2779 . cond-mat/0104182 . 2002JPCM...14.2745S . 250812001 .

External links

• QuantumWise web site