November 25, 2020
Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications
D. Cesarini, A. Bartolini, A. Borghesi, C. Cavazzoni, M. Luisier and L. Benini
November 25, 2020
Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers
H. Jia, B. Zimmermann, M. Hoffmann, M. Sallermann, G. Bihlmayer, and S. Blügel
November 25, 2020
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
M. Uhrin, S. P. Huber, J. Yu, N. Marzari, and G.Pizzi
November 25, 2020
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso
November 25, 2020
Electrosorption at metal surfaces from first principles
N. G. Hörmann, N. Marzari, and K. Reuter
November 25, 2020
Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization
M. D'Alessandro and D. Sangalli
November 25, 2020
Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures
I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini
November 25, 2020
Exciton-Phonon Interaction and Relaxation Times from First Principles
H. Chen, D. Sangalli, M. Bernardi
November 25, 2020
Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase
E. Perfetto, A. Marini, G. Stefanucci
November 25, 2020
Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations
F. Grasselli, L. Stixrude, and S. Baroni
November 25, 2020
Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry
M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi
November 25, 2020
Magneto-optical response of chromium trihalide monolayers: chemical trends
A. Molina-Sánchez, G. Catarina, D. Sangalli, and J. Fernández-Rossier
November 25, 2020
Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods
M. Palummo, E. Berrios, D. Varsano, and G. Giorgi
November 25, 2020
Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES
E. Perfetto, D. Sangalli, A. Marini, and G. Stefanucci
November 20, 2020
Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations
We propose a computationally efficient Kerker mixing scheme for robust and rapidly converging self-...
November 19, 2020
Long-range ordered and atomic-scale control of graphene hybridization by photocycloaddition
M. Yu, C. Chen, Q. Liu, C. Mattioli, H.Q. Sang, G.Q. Shi, W.J. Huang, K.C. Shen, Z. Li, P.C. Ding,...
November 18, 2020
Zirconium nitride catalysts surpass platinum for oxygen reduction
Y. Yuan, J.H. Wang, S. Adimi, H.J. Shen, T. Thomas, R.G. Ma, J.P. Attfield, and M.H. Yang
November 17, 2020
European High-Performance Computing Projects 2020 Handbook
If you are interested in a detailed catalogue of the HPC projects funded by the European Commission...
November 16, 2020
Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows
Over the last two decades, the field of computational science has seen a dramatic shift towards...
November 15, 2020
MaX Newsletter
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November 13, 2020
BigDFT Webinar - Highlights and Insights
On the 12th November, the 7th webinar of the MaX series on Flagship codes entitled “ The...
November 13, 2020
FAQ
To ease the research of answers to frequent problems related to all MaX codes, here there are...