July 27, 2022
Viscosity in water from first-principles and deep-neural-network simulations
C. Malosso, L. Zhang, R. Car, S. Baroni, and D. Tisi
July 27, 2022
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
P. Pegolo, S. Baroni, and F. Grasselli
July 14, 2022
MaX at Psi-k Conference
MaX will be at the Psi-k 2022 International Conference in Lausanne, August 22 to 25, 2022.
July 1, 2022
Viscosity in water from first-principles and deep-neural-network simulations
Cesare Malosso, Linfeng Zhang, Roberto Car, Stefano Baroni, and Davide Tisi
July 1, 2022
Viscosity in water from first-principles and deep-neural-network simulations
In this paper, the authors report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory (DFT).
July 1, 2022
Viscosity in water from first-principles and deep-neural-network simulations
The authors report on an extensive study of the viscosity of liquid water at near-ambient...
June 23, 2022
Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4
B. Guster, M. Pruneda, P. Ordejón, and E. Canadell
June 23, 2022
Ranking the information content of distance measures
A. Glielmo, C. Zeni, B. Cheng, G. Csányi, and A. Laio
June 23, 2022
Invariance principles in the theory and computation of transport coefficients
F. Grasselli and S. Baroni
June 23, 2022
Dynamic control of octahedral rotation in perovskites by defect engineering
J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda
June 23, 2022
Dynamic control of octahedral rotation in perovskites by defect engineering
Engineering oxygen octahedra rotation patterns in ABO3 perovskites is a powerful route to design...
June 21, 2022
Microscopic picture of paraelectric perovskites from structural prototypes
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G. Pizzi
June 21, 2022
Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid He 4 nanodroplets
M. Pi, J. M. Escartín, F. Ancilotto, and M. Barranco
June 6, 2022
Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso
June 6, 2022
Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
The authors perform a density functional theory study of the effects of oxygen adsorption on the...
May 27, 2022
MaX @ ISC 2022
MaX @ ISC 2022 - #TRANSFORMINGTHEFUTURE, the event for High Performance Computing, Machine Learning...
May 13, 2022
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms
In this paper, the authors investigate the performance of beyond-GW approaches in many-body...
May 10, 2022
Young Researcher's Workshop on Machine Learning for Materials 2022
Event: Young Researcher's Workshop on Machine Learning for Materials 2022 Where: SISSA Miramare...
May 9, 2022
Exploring the robust extrapolation of high-dimensional machine learning potentials
C. Zeni, A. Anelli, A. Glielmo, and K. Rossi
May 9, 2022
Exploring the robust extrapolation of high-dimensional machine learning potentials
In this article appearing on Physical Reviews B, an international team comprised of young researchers from Italy and Switzerland show how, contrary to popular assumptions, predictions from machine learning potentials almost exclusively occur in an extrapolation regime.
May 5, 2022
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
In recent years, modeling and simulation of materials have become indispensable to complement...