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

Søren Smidstrup*, Troels Markussen, Pieter Vancraeyveld, Jess Wellendorff, Julian Schneider, Tue Gunst, Brecht Verstichel, Daniele Stradi, Petr A. Khomyakov, Ulrik Grønbjerg Vej-Hansen, Maeng-Eun Lee, Samuel T. Chill, Filip Rasmussen, Gabriele Penazzi, Fabiano Corsetti, Ari Ojanpera, Kristian Jensen, Mattias L. N. Palsgaard, Umberto Martinez, Anders Blom & 2 others Mads Brandbyge, Kurt Stokbro

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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.&#13.
Original languageEnglish
Article number015901
JournalJournal of Physics: Condensed Matter
Volume32
Number of pages36
ISSN0953-8984
DOIs
Publication statusPublished - 2020

Keywords

  • Atomic-scale modelling
  • Density functional theory
  • Semi-empirical methods
  • Tight-binding
  • Force fields
  • First-principles simulations
  • Non-equilibrium Green's function

Cite this

Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., ... Stokbro, K. (2020). QuantumATK: An integrated platform of electronic and atomic-scale modelling tools. Journal of Physics: Condensed Matter, 32, [015901]. https://doi.org/10.1088/1361-648X/ab4007
Smidstrup, Søren ; Markussen, Troels ; Vancraeyveld, Pieter ; Wellendorff, Jess ; Schneider, Julian ; Gunst, Tue ; Verstichel, Brecht ; Stradi, Daniele ; Khomyakov, Petr A. ; Vej-Hansen, Ulrik Grønbjerg ; Lee, Maeng-Eun ; Chill, Samuel T. ; Rasmussen, Filip ; Penazzi, Gabriele ; Corsetti, Fabiano ; Ojanpera, Ari ; Jensen, Kristian ; Palsgaard, Mattias L. N. ; Martinez, Umberto ; Blom, Anders ; Brandbyge, Mads ; Stokbro, Kurt. / QuantumATK: An integrated platform of electronic and atomic-scale modelling tools. In: Journal of Physics: Condensed Matter. 2020 ; Vol. 32.
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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.&#13.",
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author = "S{\o}ren Smidstrup and Troels Markussen and Pieter Vancraeyveld and Jess Wellendorff and Julian Schneider and Tue Gunst and Brecht Verstichel and Daniele Stradi and Khomyakov, {Petr A.} and Vej-Hansen, {Ulrik Gr{\o}nbjerg} and Maeng-Eun Lee and Chill, {Samuel T.} and Filip Rasmussen and Gabriele Penazzi and Fabiano Corsetti and Ari Ojanpera and Kristian Jensen and Palsgaard, {Mattias L. N.} and Umberto Martinez and Anders Blom and Mads Brandbyge and Kurt Stokbro",
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Smidstrup, S, Markussen, T, Vancraeyveld, P, Wellendorff, J, Schneider, J, Gunst, T, Verstichel, B, Stradi, D, Khomyakov, PA, Vej-Hansen, UG, Lee, M-E, Chill, ST, Rasmussen, F, Penazzi, G, Corsetti, F, Ojanpera, A, Jensen, K, Palsgaard, MLN, Martinez, U, Blom, A, Brandbyge, M & Stokbro, K 2020, 'QuantumATK: An integrated platform of electronic and atomic-scale modelling tools', Journal of Physics: Condensed Matter, vol. 32, 015901. https://doi.org/10.1088/1361-648X/ab4007

QuantumATK: An integrated platform of electronic and atomic-scale modelling tools. / Smidstrup, Søren; Markussen, Troels; Vancraeyveld, Pieter; Wellendorff, Jess; Schneider, Julian; Gunst, Tue; Verstichel, Brecht; Stradi, Daniele; Khomyakov, Petr A.; Vej-Hansen, Ulrik Grønbjerg; Lee, Maeng-Eun; Chill, Samuel T.; Rasmussen, Filip; Penazzi, Gabriele; Corsetti, Fabiano; Ojanpera, Ari; Jensen, Kristian; Palsgaard, Mattias L. N.; Martinez, Umberto; Blom, Anders; Brandbyge, Mads; Stokbro, Kurt.

In: Journal of Physics: Condensed Matter, Vol. 32, 015901, 2020.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - QuantumATK: An integrated platform of electronic and atomic-scale modelling tools

AU - Smidstrup, Søren

AU - Markussen, Troels

AU - Vancraeyveld, Pieter

AU - Wellendorff, Jess

AU - Schneider, Julian

AU - Gunst, Tue

AU - Verstichel, Brecht

AU - Stradi, Daniele

AU - Khomyakov, Petr A.

AU - Vej-Hansen, Ulrik Grønbjerg

AU - Lee, Maeng-Eun

AU - Chill, Samuel T.

AU - Rasmussen, Filip

AU - Penazzi, Gabriele

AU - Corsetti, Fabiano

AU - Ojanpera, Ari

AU - Jensen, Kristian

AU - Palsgaard, Mattias L. N.

AU - Martinez, Umberto

AU - Blom, Anders

AU - Brandbyge, Mads

AU - Stokbro, Kurt

PY - 2020

Y1 - 2020

N2 - 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.&#13.

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KW - Atomic-scale modelling

KW - Density functional theory

KW - Semi-empirical methods

KW - Tight-binding

KW - Force fields

KW - First-principles simulations

KW - Non-equilibrium Green's function

U2 - 10.1088/1361-648X/ab4007

DO - 10.1088/1361-648X/ab4007

M3 - Journal article

VL - 32

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

M1 - 015901

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Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T et al. QuantumATK: An integrated platform of electronic and atomic-scale modelling tools. Journal of Physics: Condensed Matter. 2020;32. 015901. https://doi.org/10.1088/1361-648X/ab4007