ATK (Virtual Nanolab)

Atomistix Tool Kit (ATK)

Simulate nano-devices to perform atomic-level property analysis

VNL provides intuitive and extensive computing tools to gain an understanding and understanding of the various properties of nanodevices (devices). These tools are simulated by a variety of digital calculation scales. The entire workflow design is like the real experimental process, allowing users to establish virtual experiments through atomistic modeling, which can be used for geometric construction, electronic mechanism and electronic property calculation. All operations are carried out in a friendly graphical interface.
ATK can be used to study the electronic structure and electron migration in various systems, including molecules, periodic systems (carbon nanotubes, crystals, surfaces) and dual detection systems. The theoretical basis is theoretical physics, quantum chemistry and electron migration theory. The calculation method uses a semi-empirical method and a de novo calculation method. Virtual NanoLab is unique in its algorithm because it can handle open systems through which electron current passes, so it can calculate the emission spectrum and current-voltage properties of nano-scale transmission devices, including: metal-molecule-metal, metal -Carbon nanotube-metal, carbon nanotube-molecule-carbon nanotube and many other systems.
His digital engine is Atomistix Tool Kit (ATK), a set of excellent electronic structure methods. The basis of ATK is non-equilibrium Green's function technology and density functional theory. It is a major update of TranSIESTA-C. It uses one of the most accurate and effective DFT methods available today.

Main properties:

Self-consistent DFT description of molecules, crystals and dual detection systems;
Using non-equilibrium Green function technology;
Calculation of emission spectrum and state density of dual detection system;
Calculation of current-voltage properties of double detection system;
Calculation of molecular orbital, Bloch state, electron density and effective potential;
K-point sampling of crystal and dual detection system;
A database of numerical base groups and pseudopotentials.

Features:

Perform self-consistent DFT calculation on the open system under limited bias;
Electronic transmission coefficient and intrinsic channel;
Periodic boundary conditions orthogonal to the transmission direction;
New calculation effective design for NEGF calculation;
Calculation of current and unbalanced force;
Three-dimensional images of scattering states and molecular orbitals;
LDA and GGA exchange related functions;
Relaxation of atomic position;
Pseudo potential and basis set database.

The ATK software provides new possibilities for the first-principle simulation of the following systems:

Nanoelectronic molecular device
MOS structure interface nanotube biomolecular field emission spin transfer contact resistance electromigration
AC migration simulation hybrid equipment
STM simulation

Operating platform: Linux / Windows