December 7, 2023
Heat conductivity from energy-density fluctuations
E. Drigo, M. G. Izzo, and S. Baroni
December 4, 2023
A “gold standard” for computational materials science codes
Scientists from NCCR MARVEL led the most comprehensive verification effort so far on computer codes...
December 4, 2023
A “gold standard” for computational materials science codes
Scientists from NCCR MARVEL led the most comprehensive verification effort so far on computer codes for materials simulations, providing their colleagues with a reference dataset and a set of guidelines for assessing and improving existing and future codes.
December 4, 2023
Strong magnetic proximity effect in van der Waals heterostructures driven by direct hybridization
C. Cardoso, A. T. Costa, A. H. MacDonald, and J. Fernández-Rossier
November 23, 2023
Job Opportunity @ ICN2
The work at the ICN2 node focuses on using advanced programming tools to turn SIESTA into a lighthouse exascale-oriented application with enhanced scientific capabilities.
October 19, 2023
TranSIESTA School 2023
The new TranSIESTA school: Tools for electron transport! Topics covered during the school (may be...
October 18, 2023
MaX project partners gather in Barcelona to discuss coding towards exascale computing
The second meeting of the MaX Centre of Excellence-phase 3 project took place in Barcelona on 16-17 October, hosted by the Catalan Institute of Nanoscience and Nanotechnology (ICN2). The partners reported on the status of ongoing activities in each work package of the project and discussed future steps.
October 16, 2023
Supercomputer JUPITER marks the arrival of exascale in Europe
Forschungszentrum Jülich will be home to Europe’s first exascale computer - called JUPITER. The supercomputer is set to be the first in Europe to surpass the threshold of one trillion calculations per second.
October 13, 2023
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals
E. B. Linscott, N. Colonna, R. De Genanro, N. L. Nguyen, G. Borghi, and A. Ferretti
October 13, 2023
QUANTUM ESPRESSO: One Further Step toward the Exascale
I. Carnimeo, F. Affinito, S. Baroni, O. Baseggio, L. Bellentani, R. Bertossa, P. D. Delugas, F...
October 13, 2023
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets
P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni
October 13, 2023
Self-interaction and transport of solvated electrons in molten salts
P. Pegolo, S. Baroni, and F. Grasselli
October 3, 2023
A deep dive into material science: SIESTA School 2023
Explore the theoretical foundations and practical applications of this versatile simulation tool in material science.
September 22, 2023
MaX Project Meeting October 2023
MaX partners will meet in Barcelona at Casa Convalecencia, hosted by ICN2, for 2 full days of updates, discussions, and plans for the advancement of the project.
September 5, 2023
Efficient full frequency GW for metals using a multipole approach for the dielectric screening
Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, and Claudia Cardoso
August 30, 2023
MaX Project Meeting October 2023
MaX partners will meet in Barcelona @ Casa de la Convalecencia, hosted by ICN2 , for 2 full days of...
August 9, 2023
Accelerating material discovering through software and workflows that automate complex simulations
A significant step has been taken towards high-throughput computational screening for the discovery...
August 2, 2023
Quenching of low-energy optical absorption in bilayer C3 N polytypes
M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D...
August 2, 2023
Dielectric response and excitations of hydrogenated free-standing graphene
M. G. Betti a, D. Marchiani, A. Tonelli, M. Sbroscia, E. Blundo, M. De Luca, A. Polimeni, R...
June 12, 2023
MPI and OpenMP in Scientific Software Development
MaX joins this advanced MPI/OpenMP course, organized by NCC Netherlands in collaboration with PRACE...
May 31, 2023
Modular structure to enhance efficiency and flexibility of simulation codes for materials science: the SIESTA case
A paper recently published in the Royal Society Open Science journal discusses the advantages of implementing a modular approach in electronic structure simulation software and demonstrates the increased efficiency of SIESTA, a lighthouse code of the MaX Centre of Excellence that in recent years has been redesigned according to this principle.
May 25, 2023
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti,...