publication

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,...