July 28, 2022
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
J. Schaarschmidt, J. Yuan, T. Strunk, I. Kondov, S. P. Huber, G. Pizzi, L. Kahle, F. T. Bölle, I. E...
July 28, 2022
Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective
A. Marini, E. Perfetto, and G. Stefanucci
July 28, 2022
Anomalous screening in narrow-gap carbon nanotubes
G. Sesti, D. Varsano, E. Molinari, and M. Rontani
July 28, 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
July 28, 2022
Dynamic control of octahedral rotation in perovskites by defect engineering
J. Jia, X. He, A. Akhtar, G. Herranz, and M. Pruneda
July 28, 2022
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms
S. Vacondio, D. Varsano, A. Ruini, and A. Ferretti
July 27, 2022
Engineering of metal-MoS2 contacts to overcome Fermi level pinning
P. Khakbaz, F. Driussi, P. Giannozzi, A. Gambi D. Lizzit, and D. Esseni
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