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
#mc_embed_signup{background:#fff; clear:left; font:14px Helvetica,Arial,sans-serif; } /* Add your...
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...
November 12, 2020
Oxidation States, Thouless’ Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes
Thouless’ quantization of adiabatic particle transport permits one to associate an integer...
November 2, 2020
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells
H.Z. Lu, Y.H. Liu, P. Ahlawat, A. Mishra, W.R. Tress, F.T. Eickemeyer, Y.G. Yang, F. Fu, Z.W. Wang...
November 1, 2020
Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications
The power consumption of supercomputers is a major challenge for system owners, users, and society...
October 30, 2020
Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures
We combine density functional theory and many body perturbation theory to investigate the...
October 29, 2020
Tuning Single-Molecule Conductance in Metalloporphyrin-Based Wires via Supramolecular Interactions
A.C. Aragones, A. Martin-Rodriguez, D. Aravena, J. Puigmarti-Luis, D.B. Amabilino, N. Aliaga-...
October 20, 2020
Koopmans compliance: a functional theory for spectral properties
A. Ferretti, N. Colonna, N. Nguyen, and N. Marzari
October 20, 2020
Spin dynamics from time-dependent density functional perturbation theory
T. Gorni, I. Timrov, and S. Baroni
October 19, 2020
Luigi Genovese
Luigi Genovese is a CEA Researcher since 2010. He is a Computational Physicist in the domain of...