March 26, 2020
In Silico Discovery of Covalent Organic Frameworks for Carbon Capture
K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit
March 25, 2020
Advanced school on Quantum Transport using SIESTA- POSTPONED
The Advanced school on Quantum Transport using SIESTA code, initially scheduled in San Sebastian 23rd/27th March, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: Advanced school on Quantum Transport using SIESTA Where: DIPC (San Sebastian, ES) Who (in-charge): Zeila Zanolli (ICN2) What: School When: 23 - 27 March 2020 More info and application
March 25, 2020
Hackathon on Domain-Specific Libraries for Material Modelling
The MaX Hackathon on Domain-Specific Libraries for Material Modelling was held at the ICTP campus in Trieste, Italy, from the 25th to the 29th of November 2019. The week's programme was a fruitful opportunity to advance the development of the MaX libraries along with the interfacing of the MaX flagship codes to those libraries
March 25, 2020
Co-design in Materials Science Towards Exascale
Within the MaX co-design activity, Quantum ESPRESSO, one of the MaX flagship codes, has been used as a demonstrator for cutting edge new HPC technology (ARM + NVIDIA GPUs). In fact, at SC19 in Denver, NVIDIA showcased Quantum ESPRESSO running "live" on an ARM TX2+V100 system, comparing "live" performance with the ARM TX2 host alone. The exhibition was supported by a stand-alone pod (in the NVIDIA booth) with an expert available all the time to run the demo with the many visitors.
March 25, 2020
Universal In Situ Substitutional Doping of Transition Metal Dichalcogenides by Liquid-Phase Precursor-Assisted Synthesis
Doping lies at the heart of modern semiconductor technologies. Therefore, for two-dimensional (2D)...
March 25, 2020
Universal In Situ Substitutional Doping of Transition Metal Dichalcogenides by Liquid-Phase Precursor-Assisted Synthesis
T.Y. Zhang, K. Fujisawa, F. Zhang, M.Z. Liu, M.C. Lucking, R.N. Gontijo, Y. Lei, H. Liu, K. Crust,...
March 16, 2020
Excitons and Electron-Hole Liquid State in 2D gamma-Phase Group-IV Monochalcogenides
Different dispersion near the electronic band edge of a semiconductor can have great influence on...
March 13, 2020
Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3
I. Cucchi, A. Marrazzo, E. Cappelli, S. Ricco, F.Y. Bruno, S. Lisi, M. Hoesch, T.K. Kim, C. Cacho,...
March 12, 2020
Quantifying Diffusion through Interfaces of Lithium-Ion Battery Active Materials
P. Benedek, O.K. Forslund, E. Nocerino, N. Yazdani, N. Matsubara, Y. Sassa, F. Juranyi, M. Medarde...
March 11, 2020
Correlation of Spatiotemporal Dynamics of Polarization and Charge Transport in Blended Hybrid Organic-Inorganic Perovskites on Macro- and Nanoscales
L. Collins, E.S. Muckley, H. Tsai, D. Ghosh, A.J. Neukirch, S. Tretiak, S.V. Kalinin, W.Y. Nie, and...
March 10, 2020
Atomically thin half-van der Waals metals enabled by confinement heteroepitaxy
N. Briggs, B. Bersch, Y.X. Wang, J. Jiang, R.J. Koch, N. Nayir, K. Wang, M. Kolmer, W. Ko, A.D...
March 5, 2020
Transferable Machine-Learning Model of the Electron Density
A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, and M. Ceriotti
March 5, 2020
A monolayer transition metal dichalcogenide as a topological excitonic insulator
D. Varsano, M. Palummo, E. Molinari, and M. Rontani
March 5, 2020
Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach
M. Hosseini, D. E. P. Vanpoucke, P. Giannozzi, M. Berahmanf, and N. Hadipour
March 4, 2020
CANCELED - Materials design at the eXascale: success cases using HPC and HTC
The EHPCSW is CANCELED - and hence also the MaX workshop - given the current situation. The EuroHPC Summit Week (EHPCSW) 2020 will gather the main European HPC stakeholders from technology suppliers and HPC infrastructures to scientific and industrial HPC users in Europe. The 2020 edition will take place from 23-27 March in Porto, Portugal.
March 3, 2020
Advanced school on Quantum Transport using SIESTA - POSTPONED
The Advanced school on Quantum Transport using SIESTA code, initially scheduled in San Sebastian 23rd/27th March, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: Advanced school on Quantum Transport using SIESTA Where: DIPC (San Sebastian, ES) Who (in-charge): Zeila Zanolli (ICN2) What: School When: 23 - 27 March 2020 More info and application
March 2, 2020
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
N. G. Hoermann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari
March 2, 2020
A monolayer transition-metal dichalcogenide as a topological excitonic insulator
Monolayer transition-metal dichalcogenides in the T′ phase could enable the realization of the...
March 1, 2020
Superionic conductivity in lithium argyrodite solid-state electrolyte by controlled Cl-doping
C. Yu, Y. Li, M. Willans, Y. Zhao, K.R. Adair, F.P. Zhao, W.H. Li, S.X. Deng, J.W. Liang, M.N...
February 26, 2020
Job opportunities @CINECA
CINECA is looking for 3 researchers to be involved in the SC High Performance Computing for...
February 26, 2020
Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning
F. Pittino, P. Bonfà, A. Bartolini, F. Affinito, L. Benini, and C. Cavazzoni