December 4, 2020
Real-space multiple scattering theory for superconductors with impurities
We implement the Bogoliubov-de Gennes (BdG) equation in real-space using the screened Korringa-Kohn...
December 1, 2020
Yambo developers meeting 2020
The Yambo developers will meet "virtually" the next three Fridays (4/11/18 December) to discuss the...
November 27, 2020
Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application
M. G. Pala, P. Giannozzi, and D. Esseni
November 27, 2020
CAE Conference 2020
The International 36th CAE Conference , is a 5-day event and it is one of most prominent,...
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...