February 19, 2024
Efficient full frequency GW for metals using a multipole approach for the dielectric screening
The properties of metallic systems with important and structured excitations at low energies, such...
February 19, 2024
Quenching of low-energy optical absorption in bilayer C3N polytypes
In this work we provide a first-principles description of the electronic and optical properties of...
February 19, 2024
Dielectric response and excitations of hydrogenated free-standing graphene
The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is here...
February 19, 2024
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
The automation of ab initio simulations is essential in view of performing high-throughput (HT)...
February 19, 2024
Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential
Many-body perturbation theory methods, such as the G 0 W 0 approximation, are able to accurately...
February 12, 2024
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
A. Fiorentino, P. Pegolo, and S. Baroni
February 6, 2024
Distinguishing Different Stackings in Layered Materials via Luminescence Spectroscopy
A team of researchers present an experimental probe to discriminate between rBN and hBN crystals via Cathodoluminescence spectroscopy.
February 2, 2024
Computing the heat conductivity of extended systems with energy-density fluctuations
By using a combination of cepstral-analysis and Bayesian extrapolation techniques, a team of researchers from SISSA and CNR-IOM DEMOCRITOS compute the heat conductivity of extended systems, leveraging energy-density, rather than energy-current, fluctuations.
January 24, 2024
Upcoming webinar: QUANTUM ESPRESSO on GPUs: Porting Strategy and Results
Organized by OpenACC Organization, the webinar will showcase Quantum ESPRESSO (QE), an open-source distribution of software code packages for materials simulation and modeling at the nanoscale.
January 8, 2024
Virtual Winter School on Computational Chemistry
Supported by MAX, the school aims to make cutting-edge research and insights accessible to a wide audience.
January 5, 2024
Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics
E. Drigo and S. Baroni
January 5, 2024
Computing the Seebeck coefficient in liquid SPC/E water by combining equilibrium molecular dynamics and Bayesian inference methods
A team of researchers treat thermo-polarization effects in insulating fluids with standard equilibrium thermodynamics and propose a protocol to compute the Seebeck coefficient and estimate the resulting statistical accuracy.
January 4, 2024
MareNostrum 5 lands at the Barcelona Supercomputing Centre
The EuroHPC JU supercomputer has been unveiled at the Barcelona Supercomputing Centre, opening the door to a new era of scientific breakthroughs.
January 2, 2024
Upcoming webinar: the Lhumos training portal
The novel e-learning platform Lhumos enters the material sciences realm to ease knowledge sharing...
December 22, 2023
Turning towards the exascale: porting and optimizing Quantum ESPRESSO for HPC supercomputers
The Quantum ESPRESSO suite has been optimized to fully exploit the newly available computational architectures, paving the route for further breakthroughs in molecular and material sciences.
December 20, 2023
Distinguishing different stackings in layered materials via luminescence spectroscopy
M. Zanfrognini , A. Plaud , I. Stenger , F. Fossard , L. Sponza , L. Schué , F. Paleari , E...
December 18, 2023
Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo - an ENCCS/MaX Workshop
Supported and organized by the EuroCC National Competence Center Sweden (ENCCS) and the Centre of Excellence for materials at the exascale (MaX), the workshop provides an overview of the fundamental concepts for molecular and materials modelling on HPC.
December 18, 2023
Picking Flowers - a Hands-on FLEUR Tutorial
MaX School: Picking Flowers - a Hands-on FLEUR Tutorial We are very happy to invite you to the 2024...
December 18, 2023
PWTK: a scripting interface for Quantum ESPRESSO
PWTK-2024: An Online Tutorial organized by MaX - Centre of Excellence in collaboration with NCC...
December 18, 2023
Machine learning modalities for materials science
Machine learning methods are revolutionizing the way we approach materials design, making an impact...