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...
September 28, 2020
Gregor Michalicek
Gregor Michalicek is one of the main developers of the Fleur code at the Forschungszentrum Jülich...
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 24, 2020
SIESTA Webinar - Highlights and Insights
The 5th webinar of the MaX series on Flagship codes entitled " New developments in SIESTA for high-...
September 24, 2020
Cnr Nano Modena is SUPER!
As an important step forward within the national and international HPC ecosystem, and in strong synergy with the MaX Centre of excellence, CNR-NANO participates in SUPER (Supercomputing Unified Platform - Emilia-Romagna), an Emilia-Romagna POR-FESR 2014-2020 regional funded project.
September 18, 2020
Materials Cloud, a platform for open computational science
L. Talirz, .l Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin...
September 18, 2020
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V...
September 15, 2020
Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers
Antiferromagnetically coupled magnetic skyrmions are considered ideal candidates for high-density...
September 9, 2020
Materials Cloud & AiiDA: cornerstones of MARVEL open science strategy, feature in Scientific Data
The latest issue of Nature group’s Scientific Data journal features papers on the Materials Cloud...
September 8, 2020
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
The ever-growing availability of computing power and the sustained development of advanced...
September 8, 2020
Materials Cloud, a platform for open computational science
Materials Cloud is a platform designed to enable open and seamless sharing of resources for...