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,...
May 17, 2023
Workshop on Frontiers in Excited State Electronic Structure Methods: from Spectroscopy to Photochemistry |
MaX partners are attending the ICTP "Workshop on Frontiers in Excited State Electronic Structure...
May 3, 2023
First steps with SIESTA: from zero to hero
SIESTA [1,2] is a multipurpose density-functional code able to perform efficient electronic...
May 3, 2023
Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Density functional theory (DFT) is nowadays the main tool for computational modeling of realistic...
May 3, 2023
All electron DFT with fleur
Density functional theory (DFT) is the de facto standard for the ab-initio prediction of ground-...
May 2, 2023
Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
I. V. Lebedeva, A. García, E. Artacho, and P. Ordejón
April 24, 2023
Efficient many-body perturbation theory calculations in 2D materials via the interpolation of the screened interaction: GW corrections and EELS spectra
On Friday April 28 at 2pm CEST, Alberto Guandalini from the University of Rome La Sapienza will...
April 21, 2023
Quantum ESPRESSO version 7.2 now available
New features, bug fixes and other improvements have been implemented in this new version. The...
April 17, 2023
Speeding up semiconductor calculations
Researchers at Cnr Nano have developed a groundbreaking computational method that speeds up...
April 6, 2023
Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential
A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano
April 3, 2023
ISC High Performance 2023
THE EVENT FOR HIGH PERFORMANCE COMPUTING, MACHINE LEARNING, DATA ANALYTICS & QUANTUM COMPUTING...
March 22, 2023
First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate
P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite
March 22, 2023
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses
A. Fiorentino and S. Baroni