HPC

Published datasets resulting from project HPC and Future Architectures.

10.24435/materialscloud:az-b2 — Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, by N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Related MARVEL publication:
- 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. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
10.17632/482jm5cv77.1 — DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods, by U. R. Hähner
Related MARVEL publication:
- U. R. Hähner, G. Alvarez, T. A. Maier, R. Solcà, P. Staar, M. S. Summers, T. C. Schulthess, DCA++: A software framework to solve correlated electron problems with modern quantum cluster methods, Computer Physics Communications 246, 106709 (2020). [Open Access URL]
  Group(s): Schulthess / Project(s): HPC, PP6
10.24435/materialscloud:2019.0022/v1 — Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory, by V. Rybkin
Related MARVEL publication:
- J. Wilhelm, J. VandeVondele, V. V. Rybkin, Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory, Angewandte Chemie International Edition 58, 3890–3893 (2019). [Open Access URL]
  Group(s): Hutter, VandeVondele / Project(s): HP3, HPC
10.24435/materialscloud:2018.0003/v3 — In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, by R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit
Related MARVEL publication:
- 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. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC