Getting started with QuantumATK¶
This page contains the resources that will help you get started with QuantumATK as a new user.
QuantumATK is an integrated platform of electronic and atomic-scale modeling tools written in Python and C++. It gives you access to a powerful set of simulation engines for R&D at the atomic scale:
Density Functional Theory (DFT)
Many-Body Perturbation Theory Method GW
Semi-Empirical Tight Binding
Classical Conventional and Machine-Learned Force Fields
Non-Equilibrium Green’s Functions (NEGF) Method for device simulations
A QuantumATK installation comes with two executables – atkpython and quantumatk. The first one is an enhanced Python interpreter that includes the QuantumATK simulation engines. It is meant for running QuantumATK simulations via Python scripts directly from a terminal. The second executable launches QuantumATK NanoLab which provides an intuitive graphical user interface (GUI) on top of the QuantumATK engine.
The recommended way of using QuantumATK is via NanoLab. It helps you focus on your modeling task rather than technical details, by assisting you with the preparation steps. NanoLab also offers important tools for data analysis.