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

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.

Anisotropic In‐Plane Ballistic Transport in Monolayer Black Arsenic‐Phosphorus FETs

“…The atomic structure of 2D AsP is shown in Figure a, which possesses puckered honeycomb configuration with a = 4.60 Å and b = 3.51 Å. The geometric optimization, electronic structure and transport property calculations are performed by Quantum ATK 2019 package 27. Generalized gradient approximation (GGA) in the form of the Perdew–Burke–Ernzerhof (PBE) functional is used to describe the exchange and correlation interaction 28.…”

Effect of surface oxidation on the electronic transport properties of phosphorene gas sensors: a computational study

“…Although exchange-correlation functionals within the generalized gradient approximation (GGA) usually underestimate the bandgap of semiconductor materials, we used Perdew-Burke-Ernzerhof (PBE) functionals 42 as reference. Therefore, geometry optimization and electronic properties calculations were carried out using linear combination of atomic orbitals (LCAO) basis sets, as implemented in the QuantumATK package, [43][44][45] where the Kohn-Sham (KS) Hamiltonian is represented in the basis of the PseudoDojo norm-conserving pseudopotentials 46 on all atoms and PBE parametrization with van der Waals correction, 47 using a 75 hartree density mesh cut-off, and a 5 Â 10 À5 self-consistent eld (SCF) convergence criteria. A 1 Â 3 Â 3 k-point mesh was used for the BZ sampling of a rectangular unit cell consisting of 48 P atoms, and additional O, N, C and Na atoms, as discussed in the following Section.…”

Conductance of quantum spin Hall edge states from first principles: The critical role of magnetic impurities and inter-edge scattering

“…To calculate edge transport properties of Bismuth and Antimony halides we make use of the software package QuantumATK 36,37 , which allows to simulate transport devices in the framework of the NEGF formalism 26 . We will focus on the zero-bias transmission spectrum (TS) of a two-terminal device over an energy window of 3 eV that includes the bulk gap.…”