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QuantumATK is an integrated set of atomic-scale modelling tools developedsince 2003 by professional software engineers in collaboration with academicresearchers. While different aspects and individual modules of the platformhave been previously presented, the purpose of this paper is to give a generaloverview of the platform. The QuantumATK simulation engines enableelectronic-structure calculations using density functional theory ortight-binding model Hamiltonians, and also offers bonded or reactive empiricalforce fields in many different parametrizations. Density functional theory isimplemented using either a plane-wave basis or expansion of electronic statesin a linear combination of atomic orbitals. The platform includes a long listof advanced modules, including Green's-function methods for electron transportsimulations and surface calculations, first-principles electron-phonon andelectron-photon couplings, simulation of atomic-scale heat transport, iondynamics, spintronics, optical properties of materials, static polarization,and more. Seamless integration of the different simulation engines into acommon platform allows for easy combination of different simulation methodsinto complex workflows. Besides giving a general overview and presenting anumber of implementation details not previously published, we also present fourdifferent application examples. These are calculations of the phonon-limitedmobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-modelsimulation of lithium ion drift through a battery cathode in an externalelectric field, and electronic-structure calculations of thecomposition-dependent band gap of SiGe alloys.

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