September 7, 2022
September 2022 Newsletter
Join the upcoming MaX events and training held in September, October and November 2022.
September 7, 2022
Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response
Density functional theory (DFT) is nowadays the main tool for computational modeling of realistic...
August 24, 2022
Picking Flowers - a Hands-on FLEUR Tutorial
We are very happy to invite you to the 2022 incarnation of the FLEUR hands-on tutorial. This event...
August 24, 2022
AiiDA online demo and virtual tutorial 2022
For this year’s edition, two events are organised to introduce computational scientists to AiiDA:...
August 18, 2022
turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
T. Gornia, O. Baseggio, P. Delugas, S. Baroni, and I. Timrov
August 18, 2022
turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
The authors introduce turboMagnon, an implementation of the Liouville-Lanczos approach to...
August 3, 2022
Neural networks allows ab initio simulation of water viscosity
The viscosity of fluids is a crucial parameter playing a fundamental role in many fields of science...
August 3, 2022
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Y. G.Polynskaya, I. V. Lebedeva, A. A.Knizhnik, and A. M.Popov
August 1, 2022
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
The authors investigate how parameters of the model of semi-infinite graphene based on a graphene...
August 1, 2022
Engineering of metal-MoS2 contacts to overcome Fermi level pinning
P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni
August 1, 2022
Engineering of metal-MoS2 contacts to overcome Fermi level pinning
Fermi level pinning (FLP) in metal-MoS 2 contacts induces large Schottky barrier heights which in...
July 29, 2022
Surface termination dependence of electronic and optical properties in Ti2CO2 MXene monolayers
Z. Kandemir, E. Torun, F. Paleari, C. Yelgel, and C. Sevik
July 29, 2022
Bulk and surface electronic structure of Bi4Te3 from GW calculations and photoemission experiments
D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I...
July 29, 2022
Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
Y. G.Polynskaya, I. V. Lebedeva, A. A.Knizhnik, and A. M.Popov
July 28, 2022
Full orbital decomposition of Yu-Shiba-Rusinov states based on first principles
T. G. Saunderson, J. F. Annett, G. Csire, and M. Gradhand
July 28, 2022
Merging of superfluid helium nanodroplets with vortices
J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi
July 28, 2022
Magnetic properties of coordination clusters with {Mn4} and {Co4} antiferromagnetic cores
S. Achilli , C. Besson , X. He , P. Ordejón , C. Meyer, and Z. Zanolli
July 28, 2022
Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials
T. Chiarotti, N. Marzari, and A. Ferretti
July 28, 2022
Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets
M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann
July 28, 2022
Efficient hot-carrier dynamics in near-infrared photocatalytic metals
C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha
July 28, 2022
Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory
F. Libbi, P. M. M. C. de Melo, Z. Zanolli, M. J. Verstraete, and N. Marzari