A new paper about “Common workflows for computing material properties using different quantum engines“, by S.P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese,...
A new paper about “TB2J: A python package for computing magnetic interaction parameters“, by X. He, N. Helbig, M. J. Verstraete, E. Bousquet has been published on "Computer Physics Communications" (Volume 264, July 2021, 107938). Abstract: We present TB2J, a Python package for the automatic...
We have just published a new paper about “First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal and cubic crystallography phase of HfO2“, by MD Nur K. Alam, S. Clima, BJ O’Sullivan, B. Kaczer, G. Pourtois, M. Heyns, J. Van Houdt from our...
A new paper about “Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifoldsx“, by our intersecters I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, and N. Marzari, has been published on Physical Review B, Vol 102, Issue 23 (December 2020). Abstract: We...
A new paper about “AiiDAlab - An ecosystem for developing, executing, and sharing scientific workflow", by our intersecter Marzari et al., is available online, and will be soon published on Computational Materials Science (2021, volume 188, February 15), Abstract: Cloud platforms allow users to execute tasks directly...
A new paper about "Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows", by Martin Uhrin, Sebastiaan P. Huber, Jusong Yu, our intersecter Nicola Marzari, and Giovanni Pizzi, has been published on Computational Materials Science, Volume 187, 1 February 2021. Executive...
We have just published a new paper about "Hierarchical Short- and Medium-Range Order Structures in Amorphous GexSe1–x for Selectors Applications", by our intersecters Francesco Tavanti (CNR-Nano), Behnood Dianat (UniMore), Alessandra Catellani (Cnr-Nano), Arrigo Calzolari (CNR-Nano and INTERSECT coordinator), on ACS Applied Electronic Materials (2020, 2,...
We have two new open access papers supported by our INTERSECT project and many others we work with! They have just been published on the latest issue of Nature group’s Scientific Data journal, and refer to AiiDA 1.0 infrastructure and the Materials Cloud platform. The...
We have just published a new paper about "Controlling the TiN Electrode Work Function at the Atomistic Level: A First Principles Investigation" by Arrigo Calzolari (INTERSECT coordinator) and Alessandra Catellani (Cnr Nano) on IEEE Access ( Volume: 8 ). The paper reports on a theoretical description of work...
At the end of our first project period M18+1, we have produced new project deliverables! It was a great way to take stock of the work that has been done and to better target and define the next project activities. Find the new deliverables for...