January 13, 2022
Merging of superfluid helium nanodroplets with vortices
Within density functional theory, the authors have investigated the coalescence dynamics of two...
January 10, 2022
On the importance of the electric double layer structure in aqueous electrocatalysis
To design electrochemical interfaces for efficient electric-chemical energy interconversion, it is...
January 4, 2022
Unraveling Heat Transport and Dissipation in Suspended MoSe 2 from Bulk to Monolayer
Understanding heat flow in layered transition metal dichalcogenide (TMD) crystals is crucial for...
January 1, 2022
Merging of superfluid helium nanodroplets with vortices
J. M. Escartín, F. Ancilotto, M. Barranco, and M. Pi
December 31, 2021
Heat transport in liquid water from first-principles and deep-neural-network simulations
D. Tisi, L. Zhang, R. Bertossa, H. Wang, R. Car, and S. Baroni
December 23, 2021
Evidence for equilibrium exciton condensation in monolayer WTe2
We present evidence that the two-dimensional bulk of monolayer WTe 2 contains electrons and holes...
December 22, 2021
New more efficient Car-Parrinello molecular dynamics with GPUs in the new release of Quantum ESPRESSO (qe-v7.0)
The new release of Quantum ESPRESSO (qe-v7.0) comes with a significant performance step-up of the...
December 22, 2021
Manipulation of Spin Transport in Graphene/Transition Metal Dichalcogenide Heterobilayers upon Twisting
Spintronics is one of the emerging fields for next-generation nanoelectronic devices, promising to...
December 20, 2021
MaX Training Booklet
Download the new MaX booklet and learn more about its online trainings!
December 20, 2021
MaX online training on codes: material and links - Booklet
Since February 2020, due to COVID19 pandemic breakthrough and the constraints it brought, the...
December 15, 2021
Localized electronic vacancy level and its effect on the properties of doped manganites
D. Juan, M. Pruneda, and V. Ferrari
December 15, 2021
Thermal and Tidal Evolution of Uranus with a Growing Frozen Core
L. Stixrude, S. Baroni, and F. Grasselli
December 14, 2021
Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting
A. Pezo, Z. Zanolli, N. Wittemeier, P. Ordejon, A. Fazzio, S. Roche, and J. H. Garcia
December 14, 2021
Evidence of ideal excitonic insulator in bulk MoS2under pressure
S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
December 14, 2021
Multiple exciton generation in isolated and interacting silicon nanocrystals
I. Marri and S. Ossicini
December 14, 2021
Shear and Breathing Modes of Layered Materials
G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini
December 13, 2021
Heat transport in liquid water from first-principles and deep-neural-network simulations
The authors compute the thermal conductivity of water within linear response theory from...
December 10, 2021
OPTIMADE, an API for exchanging materials data
C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A...
December 10, 2021
Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach
D. Sangalli
December 10, 2021
Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik
December 10, 2021
Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3
B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J.-P. Pouget
December 10, 2021
Frequency dependence in GW made simple using a multipole approximation
D.A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti