April 10, 2020
Sub-Angstrom Characterization of the Structural Origin for High In-Plane Anisotropy in 2D GeS2
X.D. Wang, J.L. Tan, C.Q. Han, J.J. Wang, L. Lu, H.C. Du, C.L. Jia, V.L. Deringer, J. Zhou, and W...
April 10, 2020
Electronic Transport through DNA Nucleotides in BC3 Nanogap for Rapid DNA Sequencing
R.L. Kumawat, P. Garg, G. Bhattacharyya, and B. Pathak
April 9, 2020
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
The spliceosome, a protein-directed metallo-ribozyme, catalyzes premature mRNA splicing via two...
April 9, 2020
All-Atom Simulations Decrypt the Molecular Terms of RNA Catalysis in the Exon-Ligation Step of the Spliceosome
J. Borisek and A. Magistrato
April 8, 2020
Fireside chats for lockdown times: A gentle introduction to density-functional theory April 15-17, 2020
3 public live webinars " Fireside chats for lockdown times: A gentle introduction to density-...
April 6, 2020
Antimicrobial Metal Nanomaterials: From Passive to Stimuli-Activated Applications
S. Cheeseman, A.J. Christofferson, R. Kariuki, D. Cozzolino, T. Daeneke, R.J. Crawford, V.K. Truong...
April 5, 2020
Computational School on Electronic Excitations in Novel Materials using Yambo Code
The school "Electronic Excitations in Novel Materials using the Yambo code" was held at the International Center of Theoretical Physics (ICTP) campus in Trieste from 27th to 31st January 2020. The school was sponsored by the MaX Centre of Excellence and the Psi-K network and was part of the ICTP 2020 scientific calendar.
April 5, 2020
Machine Learning: Improved predictions for time-to-solution of materials science simulations
The accurate prediction of the time-to-solution required by massively parallel scientific codes is a key goal in HPC. It allows scientists to better program and allocate their computational tasks, and benefits environmental sustainability since energy waste due to sub-optimal execution parameters could be easily detected. Such prediction is however especially challenging for hybrid and complex architectures. An important step in this direction has been obtained with machine learning techniques for DFT-based material science codes. The results by Pittino et al, presented at PASC 19, show how accurate predictions obtained with machine learning approaches can outperform parametrized analytical performance models made by domain experts.
April 3, 2020
DFT and GW towards the exascale: porting MaX codes on to GPUs
MaX developers are working to support the European HPC community. As of today, a number of MaX...
April 3, 2020
Direct evidence of spatial stability of Bose-Einstein condensate of magnons
I.V. Borisenko, B. Divinskiy, V.E. Demidov, G. Li, T. Nattermann, V.L. Pokrovsky, and S.O...
April 3, 2020
Infrared dielectric metamaterials from high refractive index chalcogenides
H.N.S. Krishnamoorthy, G. Adamo, J. Yin, V. Savinov, N.I. Zheludev, and C. Soci
April 2, 2020
Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell
A. Radmilovic, T.J. Smart, Y. Ping, and K.S. Choi
April 1, 2020
Strongly Coupled Coherent Phonons in Single-Layer MoS2
We present a transient absorption setup combining broadband detection over the visible–UV range...
April 1, 2020
Strongly Coupled Coherent Phonons in Single-Layer MoS2
C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L...
April 1, 2020
Strongly Coupled Coherent Phonons in Single-Layer MoS2
C. Trovatello, H.P.C. Miranda, A. Molina-Sanchez, R. Borrego-Varillas, C. Manzoni, L. Moretti, L...
March 30, 2020
Controlled Quantum Dot Formation in Atomically Engineered Graphene Nanoribbon Field-Effect Transistors
M. El Abbassi, M.L. Perrin, G.B. Barin, S. Sangtarash, J. Overbeck, O. Braun, C.J. Lambert, Q. Sun...
March 30, 2020
Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
W.N. Chen, D. Talreja, D. Eichfeld, P. Mahale, N.N. Nova, H.Y. Cheng, J.L. Russell, S.Y. Yu, N...
March 27, 2020
Digital Learning for Electronic Structure Theory Codes - POSTPONED
NEWS: The "Digital Learning for Electronic Structure Theory Codes" School, initially scheduled in Lausanne from April 27 to April 30, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: Digital Learning for Electronic Structure Theory Codes Where: CECAM-HQ-EPFL, Lausanne, CH Who (in-charge): UGent, EPFL What: School When: 27-30 April 2020
March 27, 2020
First-principles simulations of materials with SIESTA - POSTPONED
NEWS: The school First-principles simulations of materials with SIESTA, initially scheduled in Prague from May 4 to May 8 2020, has been postponed to a later date . We will keep you abreast once the new date will be confirmed. Event: First-principles simulations of materials with SIESTA Where: Faculty of Electrical Engineering (Fakulta Elektrotechnická) in Technická 2, Prague (Czech Republic) Who (in-charge): Zeila Zanolii (ICN2) What: School When: 4-8 May 2020
March 26, 2020
In Silico Discovery of Covalent Organic Frameworks for Carbon Capture
K.S. Deeg, D.D. Borges, D. Ongari, N. Rampal, L. Talirz, A.V. Yakutovich, J.M. Huck, and B. Smit
March 26, 2020
Massive Dirac Fermion Behavior in a Low Bandgap Graphene Nanoribbon Near a Topological Phase Boundary
Q. Sun, O. Groning, J. Overbeck, O. Braun, M.L. Perrin, G.B. Barin, M. El Abbassi, K. Eimre, E...