March 5, 2020
Transferable Machine-Learning Model of the Electron Density
A. Grisafi, A. Fabrizio, B. Meyer, D. M. Wilkins, C. Corminboeuf, and M. Ceriotti
March 5, 2020
A monolayer transition metal dichalcogenide as a topological excitonic insulator
D. Varsano, M. Palummo, E. Molinari, and M. Rontani
March 5, 2020
Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach
M. Hosseini, D. E. P. Vanpoucke, P. Giannozzi, M. Berahmanf, and N. Hadipour
March 4, 2020
CANCELED - Materials design at the eXascale: success cases using HPC and HTC
The EHPCSW is CANCELED - and hence also the MaX workshop - given the current situation. The EuroHPC Summit Week (EHPCSW) 2020 will gather the main European HPC stakeholders from technology suppliers and HPC infrastructures to scientific and industrial HPC users in Europe. The 2020 edition will take place from 23-27 March in Porto, Portugal.
March 3, 2020
Advanced school on Quantum Transport using SIESTA - POSTPONED
The Advanced school on Quantum Transport using SIESTA code, initially scheduled in San Sebastian 23rd/27th March, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: Advanced school on Quantum Transport using SIESTA Where: DIPC (San Sebastian, ES) Who (in-charge): Zeila Zanolli (ICN2) What: School When: 23 - 27 March 2020 More info and application
March 2, 2020
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
N. G. Hoermann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari
March 2, 2020
A monolayer transition-metal dichalcogenide as a topological excitonic insulator
Monolayer transition-metal dichalcogenides in the T′ phase could enable the realization of the...
March 1, 2020
Superionic conductivity in lithium argyrodite solid-state electrolyte by controlled Cl-doping
C. Yu, Y. Li, M. Willans, Y. Zhao, K.R. Adair, F.P. Zhao, W.H. Li, S.X. Deng, J.W. Liang, M.N...
February 26, 2020
Job opportunities @CINECA
CINECA is looking for 3 researchers to be involved in the SC High Performance Computing for...
February 26, 2020
Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning
F. Pittino, P. Bonfà, A. Bartolini, F. Affinito, L. Benini, and C. Cavazzoni
February 26, 2020
Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction
H. Jia, B. Zimmermann, G. Michalicek, G. Bihlmayer, and S. Blügel
February 26, 2020
Yambo: a general purpose tool for theoretical spectroscopy
D. Varsano, LinkedIn 2017
February 26, 2020
Probing the Magnetism of Topological End States in 5-Armchair Graphene Nanoribbons
J. Lawrence, P. Brandimarte, A. Berdonces-Layunta, M.S.G. Mohammed, A. Grewal, C.C. Leon, D...
February 25, 2020
Designing Materials with High-Performance Computing
G. Chiarotti, LinkedIn Pulse 2016
February 25, 2020
A Critical Review of Machine Learning of Energy Materials
C. Chen, Y.X. Zuo, W.K. Ye, X.G. Li, Z. Deng, and S.P. Ong
February 20, 2020
Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration
Alkanol dehydration on Lewis acid–base pairs of transition metal oxide catalysts is a reaction of...
February 20, 2020
Molecular-Scale Characterization of Photoinduced Charge Separation in Mixed-Dimensional InSe-Organic van der Waals Heterostructures
S.W. Li, C.M. Zhong, A. Henning, V.K. Sangwan, Q.F. Zhou, X.L. Liu, M.S. Rahn, S.A. Wells, H.Y...
February 20, 2020
Stabilizing Surface Passivation Enables Stable Operation of Colloidal Quantum Dot Photovoltaic Devices at Maximum Power Point in an Air Ambient
J. Choi, M.J. Choi, J. Kim, F. Dinic, P. Todorovic, B. Sun, M.Y. Wei, S.W. Baek, S. Hoogland, F.P.G...
February 20, 2020
Single-Facet Dominant Anatase TiO2 (101) and (001) Model Catalysts to Elucidate the Active Sites for Alkanol Dehydration
F. Lin, Y. Chen, L. Zhang, D.H. Mei, L. Kovarik, B. Sudduth, H.M. Wang, F. Gao, and Y. Wang
February 18, 2020
Integration of ESL modules into electronic-structure codes
Event: Integration of ESL modules into electronic-structure codes Where: CECAM-HQ-EPFL, Lausanne, Switzerland Who: Stefano De Gironcoli, Alberto garcia, Emilio Artacho What: Workshop When: 17-28 February 2020 More info, speakers and program are available here
February 17, 2020
Integration of ESL modules into electronic-structure codes
Event: Integration of ESL modules into electronic-structure codes Where: CECAM-HQ-EPFL, Lausanne,...