July 6, 2020
Symmetry Dictated Grain Boundary State in a Two-Dimensional Topological Insulator
H.W. Kim, S.H. Kang, H.J. Kim, K. Chae, S. Cho, W. Ko, S. Jeon, S.H. Kang, H. Yang, S.W. Kim, S...
July 2, 2020
Siesta: Recent Developments and Applications
A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J...
July 1, 2020
Chemical gradients in human enamel crystallites
K.A. DeRocher, P.J.M. Smeets, B.H. Goodge, M.J. Zachman, P.V. Balachandran, L. Stegbauer, M.J...
June 30, 2020
European HPC Centre of Excellence at the heart of new materials discovery
Press Release 3 June 2020, Modena Italy, M A X (M A terials design at the eXascale) releases new...
June 30, 2020
Multi-Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic...
June 29, 2020
CP2K Webinar - Highlights and Insights
Last 24th of June, the 4th webinar of the MAX series on Flagship codes entitled “ HPC libraries for...
June 29, 2020
Chirality-induced relaxor properties in ferroelectric polymers
Y. Liu, B. Zhang, W.H. Xu, A. Haibibu, Z.B. Han, W.C. Lu, J. Bernholc, and Q. Wang
June 25, 2020
Job opportunity @ ICN2
The Theory and Simulation Group at ICN2 and the Electronic Structure of Materials' Lab at ICMAB, in...
June 24, 2020
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Routine applications of electronic structure theory to molecules and periodic systems need to...
June 23, 2020
Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath
G. Pizzi, A. Togo, and B. Kozinsky
June 23, 2020
Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
G. Pizzi
June 23, 2020
CP2K: An Electronic Structure and Molecular Dynamics Software Package I. 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...
June 23, 2020
Improved understanding of metal–graphene contacts
F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, and D...
June 23, 2020
DFT study of graphene doping due to metal contacts
P. Khakbaz , F. Driussi , A. Gambi , P. Giannozzi , S. Venica, D. Esseni, A. Gahoi, S. Kataria, and...
June 23, 2020
Designing a bioremediator: mechanistic models guide cellular and molecular specialization
M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and...
June 23, 2020
Open Science Platform for Materials Science: AiiDA and the Materials Cloud
invited talk by G. Pizzi
June 23, 2020
Hybrid quantum anomalous Hall effect at graphene-oxide interfaces
Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. J. Verstraete, and S. Blügel
June 23, 2020
Insights from Optimized Codes on Cineca’s Marconi
interview by C. Cavazzoni and A. Ferretti
June 23, 2020
Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3
A. Marrazzo, N. Marzari, and M. Gibertini
June 23, 2020
Intrinsic edge excitons in two-dimensional MoS2
P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and Elisa Molinari
June 23, 2020
Automated high-throughput Wannierisation
V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, and A. Mostofi