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

Søren Smidstrup ,Daniele Stradi ,Mads Brandbyge ,Troels Markussen ,Anders Blom ,Jess Wellendorff ,Umberto Martinez ,Filip Rasmussen ,Gabriele Penazzi ,Brecht Verstichel ,Ari Ojanperä ,K Jensen ,Tue Gunst ,Mattias Lau Nøhr Palsgaard ,Ulrik Grønbjerg Vej-Hansen ,Maeng-Eun Lee ,Samuel T Chill ,Julian Schneider ,Fabiano Corsetti ,Pieter Vancraeyveld ,Petr Khomyakov ,Kurt Stokbro

doi:10.1088/1361-648x/ab4007

Abstract

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green’s-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.

Highlights

Pseudopotential DFT using linear combination of atomic orbitals (LCAO) basis [19] Pseudopotential DFT using PW basis Semi-empirical TB methods [24] All types of empirical force fields [28]
In this paper we have presented the QuantumATK platform and details of its atomic-scale simulation engines, which are ATK-LCAO, ATK-PlaneWave, ATK-SE, and ATK-ForceField
The simulation engines are complimentary and through the seamless Python integration in the QuantumATK platform, it is easy to shift between different levels of theory or integrate different engines into complex computational workflows

Summary

Introduction

Pseudopotential DFT using LCAO basis [19] Pseudopotential DFT using PW basis Semi-empirical TB methods [24] All types of empirical force fields [28]. Whereas DFT aims to approximate the true many-body electronic Hamiltonian in an efficient but parameter-free fashion, a TB model relies on parameters that are adjusted to very accurately describe the properties of a number of reference systems. This leads to highly specialized electronic-structure models that typically reduce the computational expense by an order of magnitude compared to DFT methods. The QuantumATK platform offers simulation engines covering the entire range of atomic-scale simulation methods relevant to the semiconductor industry and materials science in general This includes force fields, SE methods, and several flavors of DFT. As a commercially developed platform, QuantumATK aims to circumvent these issues

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Conclusion