September 8, 2020
Electrosorption at metal surfaces from first principles
Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in...
September 7, 2020
Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy
Bottom-up approaches exploiting on-surface synthesis reactions allow atomic-scale precision in the...
September 4, 2020
MaX in a nutshell
MaX (Materials design at Exascale) is the European HPC Center of Excellence that aims to disenthral...
September 3, 2020
MaX Webinar on SIESTA code
The fifth Webinar of a series presenting the most recent developments of the MaX flagship codes...
September 3, 2020
Nick Papior
Nick Papior is a HPC specialist at the Technical University of Denmark under the DTU Computing...
September 3, 2020
Emilio Artacho
Emilio Artacho leads the Theory group at Nanogune (San Sebastian, Spain) and is Professor in the...
September 3, 2020
Mónica García-Mota
Mónica García-Mota is the Scientific Director at SIMUNE. She designs and supervises the execution...
September 3, 2020
New developments in SIESTA for high-performance materials simulations
This webinar highlighted the performance enhancements and new features recently added to SIESTA within the MaX project, one of its flagship codes. These enhancesments include the use of a finite-support atomic-orbital basis set extended to leading-edge HPC systems by new solver options, and its built-in subsystem for electronic transport (TranSIESTA), which has undergone a major redesign for increased performance and functionality.
September 3, 2020
Pablo Ordejón
Pablo Ordejón is the leader of the Theory and Simulation Group at the Catalan Institute of...
September 3, 2020
Alberto Garcia
Alberto Garcia is a computational scientist at the Institut de Ciència de Materials de Barcelona (...
September 1, 2020
Hydrophobic stabilizer-anchored fully inorganic perovskite quantum dots enhance moisture resistance and photovoltaic performance
J. Kim, S. Cho, F. Dinic, J. Choi, C. Choi, S.M. Jeong, J.S. Lee, O. Voznyy, M.J. Ko, and Y. Kim
September 1, 2020
Strain-Induced Ultrahigh Electron Mobility and Thermoelectric Figure of Merit in Monolayer alpha-Te
J.L. Ma, F.C. Meng, J. He, Y. Jia, and W. Li
August 31, 2020
MaX at ESOF2020 - Super-computing and the science & technology of the future
MaX Centre of Excellence is taking part in the ESOF 2020's virtual OPEN session on "Super-computing and the science and technology of the future" on 5 September 2020 at 10:30 to 11:45 CEST.
August 31, 2020
Exciton-Phonon Interaction and Relaxation Times from First Principles
Electron-phonon interactions are key to understanding the dynamics of electrons in materials and...
August 31, 2020
Exciton-Phonon Interaction and Relaxation Times from First Principles
H.Y. Chen, D. Sangalli, and M. Bernardi
August 24, 2020
Intrinsic quantum confinement in formamidinium lead triiodide perovskite
Understanding the electronic energy landscape in metal halide perovskites is essential for further...
August 24, 2020
Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy
Time-resolved soft-x-ray photoemission spectroscopy is used to simultaneously measure the ultrafast...
August 24, 2020
Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase
The nonequilibrium excitonic insulator (NEQ-EI) is an excited state of matter characterized by a...
August 24, 2020
Intrinsic quantum confinement in formamidinium lead triiodide perovskite
A.D. Wright, G. Volonakis, J. Borchert, C.L. Davies, F. Giustino, M.B. Johnston, and L.M. Herz
August 19, 2020
Multi-Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport
J. Lee, H.S. Kim, and Y.H. Kim
August 14, 2020
Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface
G. Chen, A. Mascaraque, H. Jia, B. Zimmermann, M.C. Robertson, R. Lo Conte, M. Hoffmann, M. A...
August 14, 2020
Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface
The Dzyaloshinskii-Moriya interaction (DMI) is an antisymmetric exchange interaction that...