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
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