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 step 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
March 22, 2023
Intrinsic Dimension Estimation for Discrete Metrics
I. Macocco, A. Glielmo, J. Grilli, and A. Laio
March 14, 2023
YAMBO SCHOOL: Ab initio many-body perturbation theory
Overview The aim of this school is to equip students with the essential knowledge, practical skills...
March 14, 2023
Euro HPC Summit 2023
The EuroHPC Summit 2023 will take place on 20-23 March 2023 in Gothenburg in Sweden. Further...
February 28, 2023
NANO COLLOQUIA 2023 - Exciton-phonon coupling: Theory and modelling from first principles
Thursday March 2, 2023 - 3pm ONSITE: S3 Seminar Room, third floor, Physics Department ONLINE: https...
February 28, 2023
Quantum Espresso Targeting Accelerators
Quantum Espresso Targeting Accelerators Training SISSA - Trieste (Italy) 27-28 Feb 2023 This...
February 24, 2023
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction Open Access
Y. G. Polynskaya, I. V. Lebedeva, A. A. Knizhnik, and. A. M. Popov
February 24, 2023
Quasiparticle Self-Consistent GW Study of Simple Metals
C. Friedrich, S. Blügel, and D. Nabok
February 24, 2023
First-principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolarization in monolayer WSe 2
H.-Y. Chen, D. Sangalli, and M. B ernardi