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...
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...
October 19, 2020
Augustin Degomme
Augustin Degomme is a computer science engineer at the IRIG institute from CEA in Grenoble, working...
October 19, 2020
William Dawson
William Dawson is currently a research scientist at the RIKEN Center for Computational Science in...
October 19, 2020
Laura Ratcliff
Laura Ratcliff is an EPSRC Early Career Research Fellow in the Department of Materials at Imperial...
October 19, 2020
Thierry Deutsch
Thierry Deutsch is a CEA Research Director. He has a strong experience in new algorithms based on...
October 19, 2020
Long-range ordered and atomic-scale control of graphene hybridization by photocycloaddition
Chemical reactions that convert sp 2 to sp 3 hybridization have been demonstrated to be a...
October 16, 2020
Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy
N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V...
October 16, 2020
The Flexibilities of Wavelets for Electronic Structure Calculations in Large Systems
Presentation of the BigDFT code computational formalism and software approach, and its position in the panorama of MaX activities.
October 16, 2020
The Flexibilities of Wavelets for Electronic Structure Calculations in Large Systems
Presentation of the BigDFT code computational formalism and software approach, and its position in the panorama of MaX activities
October 15, 2020
FLEUR Webinar - Highlights and Insights
On the 14th October, the 6th webinar of the MaX series on Flagship codes entitled “ All-electron...
October 15, 2020
Proximity effect in a superconductor–topological insulator heterostructure based on first principles
K.Park , G. Csire, and B. Ujfalussy