February 19, 2024
Heat conductivity from energy-density fluctuations
We present a method, based on the classical Green-Kubo theory of linear response, to compute the...
February 19, 2024
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals
Over the past decade we have developed Koopmans functionals, a computationally efficient approach...
February 19, 2024
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is...
February 19, 2024
Meet the MAX Centre of Excellence (Phase 3, 2023-2026)
Meet the MAX Centre of Excellence (Phase 3, 2023-2026)
February 19, 2024
MAX CoE meets in Barcelona (October 2023): Charting the Exascale Computing Future
MAX CoE meets in Barcelona (October 2023): Charting the Exascale Computing Future
February 19, 2024
QUANTUM ESPRESSO: One Further Step toward the Exascale
We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations...
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.