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Our reference paper which gives  a general overview of the entire QuantumATK platform has been published online! [1] Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different highlighted application examples:

• 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
• Electronic-structure calculations of the composition-dependent band gap of SiGe alloys.

GUIDELINES: How to correctly reference QuantumATK

From now on, we request users of QuantumATK to cite this paper in any publications reporting on results obtained with the software. We still recommend that you include the version of the software that you used in the following format :

¡°QuantumATK: An integrated platform of electronic and atomic-scale modelling tools¡±, S. Smidstrup et al.,

QuantumATK, version P-2019.03, /silicon/quantumatk.html

Overview of the QuantumATK Platform

Simulation engines

• The QuantumATK simulation engines enable electronic-structure calculations using density functional theory (DFT) or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parameterization data. DFT is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals (LCAO).

GUI

• NanoLab: Plugin based graphical user interface (GUI) for all QuantumATK simulation engines
• NanoLab Links: Module enabling NanoLab to interface other codes
• Plugin server: Download several hundred different speciality modules for NanoLab

Atomistic configurations

• Molecules (non-periodic systems)
• Bulk (fully periodic crystal, 2D nanosheet, 1D nanowire)
• Two-probe devices (simulate electron and/or phonon transport via the non-equilibrium Green¡¯s function (NEGF) method)
• One-probe surface (realistically describe the electronic structure of a semi-infinite crystal with the surface NEGF method beyond the approximate slab model)

Advanced modules

• Green's-function methods for finite bias, I-V curves and surfaces in electric fields
• Simulation of electro-static gates, continuum dielectrics and implicit solvents
• First-principles electron-phonon and electron-photon couplings
• Simulation of atomic-scale heat transport
• Ion dynamics
• Spintronics
• Optical properties of materials
• Static polarization
• and much more!

Seamless integration

• Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. The GUI produces and reads python workflows and this enables users to automate and customize tasks.  

QuantumATK parallelization

• Distributed Processing: Common module for all QuantumATK calculators which enables MPI parallelization and distributed memory, in order to split the computational workload over a number of computing nodes (CPUs) to reduce turn-around-time (TAT).
• Threaded Processing: All QuantumATK calculators allows for parallel computing using threading on shared memory systems. Threading can be combined with MPI to thread on multi-core compute nodes and connect many nodes using MPI.

Relevant QuantumATK resources

• Datasheets
• Release Notes
• On-demand Webinars
• Videos

References

[1] S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorf, J. Schneider, T. Gunst, B. Vershichel, D. Stradi, P. A. Khomyakov, U. G. Vej-Hansen, M.-E. Lee, S. T. Chill, F. Rasmussen, G. Penazzi, F. Corsetti, A. Ojanpera, K. Jensen, M. L. N. Palsgaard, U. Martinez, A. Blom, M. Brandbyge, and K. Stokbro, ¡°QuantumATK: An integrated platform of electronic and atomic-scale modelling tools¡±,