Publications

Publications
  • Common workflows for computing material properties using different quantum engines

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, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari & G. Pizzi

npj Computational Materials volume 7, Article number: 136 (2021) | DOI: 10.1038/s41524-021-00594-6 | Open Access

  • TB2J: A python package for computing magnetic interaction parameters

X. He, N. Helbig, M. J. Verstraete, E. Bousquet

Computer Physics Communications, Vol. 264, 107938 (July 2021) | DOI: 10.1016/j.cpc.2021.107938 | Open Access

  • AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

A. V. Yakutovichabd, K. Eimrecd, O. Schüttcd, L.. Talirza, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli

Computational Material Science, vol. 188 (2021) | DOI: 10.1016/j.commatsci.2020.110165 | Open Access

  • First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal and cubic crystallography phase of HfO2
    MD Nur K. Alam, S. Clima, BJ O’Sullivan, B. Kaczer, G. Pourtois, M. Heyns, J. Van Houdt            
    Journal of Applied Physics 129, 084102 (2021) | DOI; 10.1063/5.0033957. | Open Access
  • Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifoldsx

I. Timrov, F. Aquilante, L. Binci, M. Cococcioni, and N. Marzari

Phys. Rev. B, Vol. 102, Issue 23 (December, 2020) | DOI: 10.1103/PhysRevB.102.235159 | Open Access

  • Ovonic Threshold‐Switching Gex Sey Chalcogenide Materials: Stoichiometry, Trap Nature, and Material Relaxation from First Principles

S. Clima, D. Garbin, K. Opsomer, N. Avasarala, w. Devulder, I. Shlyakhov, J. Keukelier, G. Donadio, T. Witters, S. Kundu, B. Govoreanu, L. Goux, C. Detavernier, V. Afanasiev, G. Kar, and G. Pourtois.

Physica Statu Solidi RRL Volume 14, Issue5, 1900672 (2020) | DOI: 10.1002/pssr.201900672 | Open Access

  • Materials Cloud, a platform for open computational science

L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. Welzel Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, and N. Marzari.

Scientific Data 7, 299 (2020) | DOI: 10.1038/s41597-020-00637-5 | Open Access

  • AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, and G. Pizzi.

Scientific Data 7, 300 (2020) | DOI: 10.1038/s41597-020-00638-4 | Open Access

  • Hierarchical short- and medium-range order structures in amorphous GexSe1-x for selectors applications

F. Tavanti, B. Dianat, A. Catellani, and A. Calzolari.

ACS Applied Electronic Materials 2, 9, 2961–2969 (2020) | DOI: 10.1021/acsaelm.0c00581 | Open Access

  • Controlling the TiN electrode work function at the atomistic level

A. Calzolari and A. Catellani.

IEEE Access, vol. 8, pp. 156308-156313 (2020) | DOI: 10.1109/ACCESS.2020.3017726 | Open Access