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Quantumwise Atomistix Toolkit V11.2: A Powerful Software for Nanoscale Simulations

Quantumwise Atomistix Toolkit (ATK) is a software package that enables users to perform atomistic simulations of nanoscale systems, such as molecules, nanowires, nanotubes, and quantum dots. ATK is based on density functional theory (DFT) and non-equilibrium Green’s functions (NEGF), which are state-of-the-art methods for calculating electronic structure and transport properties of nanoscale systems. ATK can also handle spin-polarized systems, magnetic effects, phonons, vibrations, and molecular dynamics.

ATK comes with a graphical user interface called Virtual NanoLab (VNL), which allows users to easily create and manipulate nanoscale structures, set up and run simulations, and visualize and analyze the results. VNL also provides access to several databases of materials properties, such as band structures, phonon spectra, and elastic constants. VNL can also interface with other software packages, such as VASP, Quantum ESPRESSO, LAMMPS, and GULP.

Quantumwise Atomistix Toolkit V11.2 is the latest version of ATK, released in 2020. It includes several new features and improvements, such as:

• A new solver for DFT calculations that is faster and more accurate than the previous one.
• A new module for calculating optical properties of nanoscale systems, such as absorption spectra, reflectance, and refractive index.
• A new module for calculating phonon transport properties of nanoscale systems, such as thermal conductivity and Seebeck coefficient.
• A new module for calculating electron-phonon coupling effects on electronic transport properties of nanoscale systems.
• A new module for calculating spin-orbit coupling effects on electronic structure and transport properties of nanoscale systems.
• A new module for calculating van der Waals interactions between nanoscale systems.
• A new module for calculating molecular dynamics simulations with DFT forces.
• A new module for calculating vibrational modes and frequencies of nanoscale systems.
• A new module for calculating elastic constants of nanoscale systems.
• A new module for calculating piezoelectric coefficients of nanoscale systems.
• Improved support for periodic boundary conditions and k-point sampling.
• Improved support for parallel computing and distributed memory architectures.
• Improved support for importing and exporting data in various formats.
• Improved documentation and tutorials.

Quantumwise Atomistix Toolkit V11.2 is available for download from the official website[^1^]. The file name is Quantumwise Atomistix Toolkit V11.2.rar.rar, which indicates that it is a compressed file that needs to be extracted twice before installation. The file size is about 1.5 GB. The software requires a license key to run, which can be obtained by contacting Quantumwise or one of its distributors[^1^]. The software runs on Windows, Linux, and Mac OS platforms.