One of the most advanced and comprehensive software packages for nanoscale simulations is Quantumwise Atomistix Toolkit 11 2 2 3069.zipl, or ATK for short. ATK is a commercial software that combines density functional theory (DFT) with non-equilibrium Green's functions (NEGF) to perform first principles electronic structure and transport calculations of nanosystems. ATK can handle a wide range of systems, such as molecules, periodic crystals, nanotubes, and electrode-nanostructure-electrode configurations. ATK can also calculate various physical properties, such as energy spectra, wave functions, electron densities, atomic forces, effective potentials, spin polarization, geometry optimization, and transport properties under an applied bias voltage.
ATK was originally developed by Atomistix A/S, a Danish company founded in 2003 by researchers from the Technical University of Denmark (DTU) and the University of Copenhagen (KU). The software was based on the technology, models, and algorithms developed in the academic codes TranSIESTA , McDCal , and SIESTA , which employ localized basis sets to reduce the computational cost of DFT calculations. In 2008, Atomistix A/S went bankrupt due to financial difficulties, and the software was acquired by QuantumWise A/S, another Danish company founded in 2008 by former employees of Atomistix A/S. QuantumWise continued to develop and improve the software, adding new features and functionalities, such as a graphical user interface called Virtual NanoLab (VNL), a Python-based scripting environment called NanoLanguage (NL), and a parallel computing framework called Parallel ATK (PATK). In 2017, QuantumWise A/S was acquired by Synopsys Inc., a US-based company that provides software solutions for semiconductor design and verification. Synopsys integrated ATK into its Design-Technology Co-Optimization (DTCO) solution, which aims to optimize the performance, power, and cost of nanoscale devices.
ATK is widely used by researchers and engineers from academia and industry for various nanoscale applications, such as molecular electronics, spintronics, thermoelectrics, photovoltaics, catalysis, sensors, and quantum computing. ATK has been cited in more than 2000 scientific publications , and has been validated against experimental data and other computational methods. ATK is also compatible with other software tools, such as Quantum ESPRESSO , VASP , LAMMPS , GROMACS , and MATLAB , which can be used to perform complementary calculations or analysis.
If you are interested in learning more about ATK or downloading a free trial version of the software, you can visit the official website of QuantumWise . You can also find tutorials, examples, documentation, forums, and support on the website. Alternatively, you can listen to an audio excerpt of this article on SoundCloud .
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