QuantumATK is a complete and fully integrated software suite for atomic-scale modeling of semiconductors, professionally engineered using state-of-the-art scientific and software-engineering methods. It combines the power of a Python scripting engine with the ease-of-use provided by an intuitive graphical user interface. All simulation engines share a common infrastructure for analysis, ion dynamics and parallel performance techniques.
The platform consists of the following components:
- DFT-LCAO: Simulation engine for density functional theory (DFT) using pseudo-potentials and linear combinations of atomic orbitals (LCAO) basis sets.
- DFT-PlaneWave: Simulation engine for DFT using pseudo-potentials and plane-wave basis sets.
- SemiEmpirical: Semi-empirical simulation engine for using DFTB, extended Hückel, Slater-Koster, and other tight-binding models.
- NEGF: Module for nanoscale device and transport simulations using non-equilibrium Green’s function (NEGF) methodology. Uses either DFT-LCAO or the SemiEmpirical module for describing the Hamiltonian of the system.
- ForceField: Simulation engine for atomic-scale simulations (e.g. molecular dynamics) using classical potentials such as bonded and reactive force fields, pair potentials, and other parameterized interaction models for atoms.
- NanoLab: Graphical user interface (GUI) for all QuantumATK calculators.
- NanoLab Links: Module enabling NanoLab to interface other codes.
- Distributed Processing: Common module for all QuantumATK calculators which enables parallelization techniques such as threading and MPI for shared and distributed memory systems to split the computational workload over a number of computing nodes (CPUs) to reduce turn-around-time (TAT).
- Python Scripting and Automatization: Component that binds all the calculators together in a common interface and allows them to synergistically work together. It also enables users to automate and customize tasks (also in NanoLab).