QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

Area of Science:

• Materials Science
• Computational Physics
• Chemistry

Background:

• QuantumATK is a comprehensive suite of atomic-scale modeling tools.
• Developed since 2003, it combines professional engineering with academic research insights.
• Previous work has detailed specific modules, but a general overview is needed.

Purpose of the Study:

• To provide a general overview of the QuantumATK platform.
• To highlight the integration of diverse simulation engines.
• To showcase advanced modules and their applications.

Main Methods:

• Utilizes density functional theory (DFT) and tight-binding Hamiltonians for electronic structure.
• Employs plane-wave or linear combination of atomic orbitals (LCAO) basis sets for DFT.
• Incorporates bonded and reactive empirical force fields.

Main Results:

• Demonstrates seamless integration of simulation engines for complex workflows.
• Presents applications including phonon-limited mobility, electron transport, ion dynamics, and band gap calculations.
• Includes implementation details not previously published.

Conclusions:

• QuantumATK offers a powerful, integrated platform for atomic-scale simulations.
• Its diverse modules and seamless integration facilitate advanced materials research.
• The tool enables accurate modeling across various physical phenomena.