August 30, 2024
Inhibitory behaviour and adsorption stability of benzothiazole derivatives as corrosion inhibitors towards galvanised steel
Q. Deng, J. M. Castillo-Robles, E. de Freitas Martins, P. Ordejón, J.-N. Gorges, P. Eiden, X.-B...
August 8, 2024
Computing spectral and thermodynamic properties of correlated materials via dynamical functionals
A team of researchers proposes a novel approach for the computation of spectral and thermodynamic properties of correlated materials via dynamical functionals.
July 30, 2024
MaX Workshop 2024: focus on benchmarking and deployment
Open workshop to discuss WP advances and critical topics.
July 30, 2024
Energies and spectra of solids from the algorithmic inversion of localized GW
T. Chiarotti, A. Ferretti, and N. Marzari
July 25, 2024
Coherent Excitonic State detected in the Layered Semiconductor BiI3
A team of researchers identifies the signature of excitonic coherence in the layered semiconductor BiI3 by combining ab initio real-time simulations and time-resolved experiments.
July 12, 2024
Detection of a coherent excitonic state in the layered semiconductor BiI3
V. Gosetti, J. Cervantes-Villanueva, D. Sangalli, A. Molina-Sánchez, V. F. Agekyan, C. Giannetti, L...
July 12, 2024
Unearthing the foundational role of anharmonicity in heat transport in glasses
A. Fiorentino, E. Drigo, S. Baroni, and P. Pegolo
July 12, 2024
Excitons in layered BiI3: Effects of dimensionality and crystal anisotropy
J. Cervantes-Villanueva, F. Paleari, A. García-Cristóbal, D. Sangalli, A. Molina-Sánchez
July 11, 2024
Theoretical Analysis of Electronic and Optical Properties in Bulk and Monolayer BiI3 for Optoelectronic Applications
A team of researchers proposes a detailed theoretical study of the electronic and optical properties of bulk and monolayer bismuth triiodide (BiI3) including the effects of spin-orbit coupling and semi-core states.
July 8, 2024
MaX presented at R2B - Research to Business
MaX participates at R2B, the International Exhibition of Research and High Skills for Innovation.
July 4, 2024
MaX participates at “Artificial Intelligence for Advanced Materials 2024” (AI4AM2024)
AI4AM2024 brought together experts from industry and research to share solutions in applying Artificial Intelligence for materials science and engineering.
June 26, 2024
MaX at “We Make Future”
MaX participated at the 2024 International Trade Fair and Festival on Innovation “We Make Future”.
June 25, 2024
New Software Release: SIESTA 5.0
MaX lighthouse code SIESTA releases its 5.0 software version.
June 11, 2024
New implementation for GW self-energy evaluation
Researchers combine MPA and W-av methods into an integrated approach, leading to an improvement both in terms of accuracy and speed-up of the GW self-energy evaluation.
June 11, 2024
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets
Researchers reveal through ab initio calculations a robust magnon-phonon coupling for vibrational modes in proximity to the Dirac point's magnon gap.
June 11, 2024
Austrian-Slovenian HPC Meeting 2024 - ASHPC24
ASHPC24 brings together scientists and technicians working on supercomputing to discuss various aspects of HPC and HPC-related topics.
May 30, 2024
Highlights from: "The Future of Scientific Computing: A Global Perspective"
Held on May 27, 2024 at the ICTP in Trieste (Italy), the symposium gathered leading scientists, policymakers, and industry experts to discuss how artificial intelligence, high-performance computing (HPC), and quantum computing can help the scientific community tackle key scientific challenges across scientific fields, including climate science, molecular chemistry, and materials science.
May 27, 2024
Origins of spin excitation gap in CrI3 quasi-two-dimensional single crystals unveiled through advanced calculations
By performing first-principles calculations based on time-dependent density functional perturbation theory, a team of researchers show the nature of the observed gap in CrI3 quasi-two-dimensional single crystals.
May 27, 2024
Investigating adsorption behaviours induced by chemical functionality replacement towards electro-galvanised steel corrosion.
Using both experimental and theoretical approaches, a team of researchers presented new insights for rational inhibitor engineering, enabling the realization of tailored corrosion inhibition properties.
May 20, 2024
The Future of Scientific Computing: A Global Perspective
ICTP celebrates its 60th anniversary with an International Symposium to discuss the impact of artificial intelligence, high-performance computing, and quantum computing on scientific discovery.
May 16, 2024
CASTIEL2, EuroCC2, and CoE "All Hands Meeting" (AHM)
Representatives from NCCs, CoEs, and all CASTIEL2 gather in Slovakia.
May 8, 2024
PWTK: a scripting interface for Quantum ESPRESSO
The tutorial on PWTK will be held online between 20-24 May 2024.