April 6, 2020
Antimicrobial Metal Nanomaterials: From Passive to Stimuli-Activated Applications
S. Cheeseman, A.J. Christofferson, R. Kariuki, D. Cozzolino, T. Daeneke, R.J. Crawford, V.K. Truong...
April 5, 2020
Computational School on Electronic Excitations in Novel Materials using Yambo Code
The school "Electronic Excitations in Novel Materials using the Yambo code" was held at the International Center of Theoretical Physics (ICTP) campus in Trieste from 27th to 31st January 2020. The school was sponsored by the MaX Centre of Excellence and the Psi-K network and was part of the ICTP 2020 scientific calendar.
April 5, 2020
Machine Learning: Improved predictions for time-to-solution of materials science simulations
The accurate prediction of the time-to-solution required by massively parallel scientific codes is a key goal in HPC. It allows scientists to better program and allocate their computational tasks, and benefits environmental sustainability since energy waste due to sub-optimal execution parameters could be easily detected. Such prediction is however especially challenging for hybrid and complex architectures. An important step in this direction has been obtained with machine learning techniques for DFT-based material science codes. The results by Pittino et al, presented at PASC 19, show how accurate predictions obtained with machine learning approaches can outperform parametrized analytical performance models made by domain experts.
April 3, 2020
DFT and GW towards the exascale: porting MaX codes on to GPUs
MaX developers are working to support the European HPC community. As of today, a number of MaX...
April 3, 2020
Direct evidence of spatial stability of Bose-Einstein condensate of magnons
I.V. Borisenko, B. Divinskiy, V.E. Demidov, G. Li, T. Nattermann, V.L. Pokrovsky, and S.O...
April 3, 2020
Infrared dielectric metamaterials from high refractive index chalcogenides
H.N.S. Krishnamoorthy, G. Adamo, J. Yin, V. Savinov, N.I. Zheludev, and C. Soci
April 2, 2020
Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell
A. Radmilovic, T.J. Smart, Y. Ping, and K.S. Choi
April 1, 2020
Strongly Coupled Coherent Phonons in Single-Layer MoS2
We present a transient absorption setup combining broadband detection over the visible–UV range...
April 1, 2020
Strongly Coupled Coherent Phonons in Single-Layer MoS2
C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L...
April 1, 2020
Strongly Coupled Coherent Phonons in Single-Layer MoS2
C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L...
March 30, 2020
Controlled Quantum Dot Formation in Atomically Engineered Graphene Nanoribbon Field-Effect Transistors
M. El Abbassi, M.L. Perrin, G.B. Barin, S. Sangtarash, J. Overbeck, O. Braun, C.J. Lambert, Q. Sun...
March 30, 2020
Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
W.N. Chen, D. Talreja, D. Eichfeld, P. Mahale, N.N. Nova, H.Y. Cheng, J.L. Russell, S.Y. Yu, N...
March 27, 2020
Digital Learning for Electronic Structure Theory Codes - POSTPONED
NEWS: The "Digital Learning for Electronic Structure Theory Codes" School, initially scheduled in Lausanne from April 27 to April 30, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: Digital Learning for Electronic Structure Theory Codes Where: CECAM-HQ-EPFL, Lausanne, CH Who (in-charge): UGent, EPFL What: School When: 27-30 April 2020
March 27, 2020
First-principles simulations of materials with SIESTA - POSTPONED
NEWS: The school First-principles simulations of materials with SIESTA, initially scheduled in Prague from May 4 to May 8 2020, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: First-principles simulations of materials with SIESTA Where: Faculty of Electrical Engineering (Fakulta Elektrotechnická) in Technická 2, Prague (Czech Republic) Who (in-charge): Zeila Zanolii (ICN2) What: School When: 4-8 May 2020
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 26, 2020
Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary
Q. Sun, O. Groning, J. Overbeck, O. Braun, M.L. Perrin, G.B. Barin, M. El Abbassi, K. Eimre, E...
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)...