| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Brandbyge, Mads
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Electron-vacancy scattering in SrNbO3 and SrTiO3
- 2024Electron-vacancy scattering in SrNbO 3 and SrTiO 3 :A density functional theory study with nonequilibrium Green's functions
- 2024Electromigration Forces on Atoms on Graphene Nanoribbons: The Role of Adsorbate-Surface Bonding
- 2023Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses
- 2023Octahedral distortions in SrNbO3citations
- 2022Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transportcitations
- 2022Unveiling the multiradical character of the biphenylene network and its anisotropic charge transportcitations
- 2021Surface states and related quantum interference in ab initio electron transportcitations
- 2020QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
- 2020QuantumATK: An integrated platform of electronic and atomic-scale modelling toolscitations
- 2017Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphenecitations
- 2016Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaicscitations
- 2016General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's functioncitations
- 2010Scattering cross section of metal catalyst atoms in silicon nanowirescitations
- 2009Electronic properties of graphene antidot latticescitations
- 2008Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatomscitations
- 2007Inelastic transport theory from first principles: Methodology and application to nanoscale devicescitations
Places of action
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article
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Abstract
<jats:title>Abstract</jats:title><jats:p>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.</jats:p>