| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Vej-Hansen, Ulrik Grønbjerg
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2020QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
- 2020QuantumATK: An integrated platform of electronic and atomic-scale modelling toolscitations
- 2017New Platinum Alloy Catalysts for Oxygen Electroreduction Based on Alkaline Earth Metalscitations
- 2017New Platinum Alloy Catalysts for Oxygen Electroreduction Based on Alkaline Earth Metalscitations
- 2016Exploring the Lanthanide Contraction to Tune the Activity and Stability of Pt
- 2016Exploring the Lanthanide Contraction to Tune the Activity and Stability of Pt
- 2016Correlation between diffusion barriers and alloying energy in binary alloyscitations
- 2016Pt x Gd alloy formation on Pt(111): Preparation and structural characterizationcitations
- 2015Controlling the Activity and Stability of Pt-Based Electrocatalysts By Means of the Lanthanide Contraction
- 2015Structure, activity, and stability of platinum alloys as catalysts for the oxygen reduction reaction
- 2015Correlating Structure and Oxygen Reduction Activity on Y/Pt(111) and Gd/Pt(111) Single Crystals
- 2014Understanding the Oxygen Reduction Reaction on a Y/Pt(111) Single Crystal
- 2014Engineering the Activity and Stability of Pt-Alloy Cathode Fuel-Cell Electrocatalysts by Tuning the Pt-Pt Distance
- 2012Understanding the electrocatalysis of oxygen reduction on platinum and its alloyscitations
- 2010Computer simulations of nanoindentation in Mg-Cu and Cu-Zr metallic glassescitations
Places of action
| Organizations | Location | People |
|---|
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>