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
October 15, 2020
Proximity effect in a superconductor–topological insulator heterostructure based on first principles
Superconductor–topological insulator (SC-TI) heterostructures were proposed to be a possible...
October 14, 2020
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin...
October 14, 2020
Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy
M. Dendzik, R. P. Xian, E. Perfetto, D. Sangalli, D. Kutnyakhov, S. Dong, S. Beaulieu, T. Pincelli...
October 14, 2020
ELSI — An open infrastructure for electronic structure solvers
V. Wen-zhe Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P Huhn, M. Jacquelin, W...
October 14, 2020
Theoretical Calculation of Hydrogen Generation and Delivery via Photocatalytic Water Splitting in Boron-Carbon-Nitride Nanotube/Metal Cluster Hybrid
Y. Huang, T.T. Yang, H.S. Yu, X.Y. Li, J. Zhao, G.Z. Zhang, X. Li, L. Yang, and J. Jiang