HPC and Future Architectures

This project — HPC and Future Architectures —supports the deployment of the hardware resource for MARVEL, located at CSCS, and hence is mostly an infrastructure effort, with a significant element of co-design, to ensure that there is convergence on an optimal hardware and software roadmap. In addition, it sustains the development of the SIRIUS domain-specific library, which provides performance portability to pre-Exascale hardware for plane waves electronic-structure codes and guarantees their suitability for high throughput calculations. As matching services, CSCS keeps providing an optimal environment for the deployment of the Materials Cloud, and for provisioning the hardware resources.

Group Leaders

Joost VandeVondele

Project leader

CSCS, Zürich

Thomas Schulthess

Project leader

CSCS, Zürich

Related publications (until January 2021)

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]
1st dataset on Materials Cloud.
2nd dataset on Materials Cloud.
Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
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]
Dataset on Mendeley.
Group(s): Schulthess / Project(s): HPC, PP6
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]
Dataset on Materials Cloud.
Group(s): Hutter, VandeVondele / Project(s): HP3, HPC