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
October 2, 2020
Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells
Mixtures of cations or halides with FAPbI3 (where FA is formamidinium) lead to high efficiency in...
October 1, 2020
Atomic-Scale Control of Electronic Structure and Ferromagnetic Insulating State in Perovskite Oxide Superlattices by Long-Range Tuning of BO(6)Octahedra
W.W. Li, B.N. Zhu, R.X. Zhu, Q. Wang, P. Lu, Y.W. Sun, C. Cafolla, Z.M. Qi, A.P. Chen, P. Gao, H.Y...
September 30, 2020
Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization
We present a real-time ab initio description of optical orientation in bulk GaAs due to the...
September 28, 2020
All-electron DFT using the FLEUR code
This webinar will introduce the all-electron code FLEUR and its recent enhancements in the context of the MaX CoE. Besides the fundamentals of the theory and the method we will also report on some very large simulation now becoming possible and we will give hints and instructions for efficient usage and deployment of the code.
September 28, 2020
Daniel Wortmann
Daniel Wortmann started his scientific work using the FLEUR code in the last century and is very...
September 28, 2020
Uliana Alekseeva
Uliana Alekseeva is one of the main developers of the FLEUR code. After obtaining her PhD from RWTH...