The goal of ICSC’s Spoke 7 is to develop, implement and distribute high-performance scientific software for multi-scale simulation of complex materials and molecular systems, and to optimize and broaden the application spectrum of these software.
Number of Grants: 1
Thematic Areas Funded:
1- Research and development activities for atomic- or molecular-scale numerical simulation of new materials focused on pilot technology applications and the creation of functional demonstrators to achieve the objectives of Spoke 7.
2- Migration to innovative HPC architectures of numerical simulation codes and applications developed by Spoke.
3- Design and development of innovative HPC computer applications to enhance the usability and potential of simulation software developed and used within Spoke 7, such as, graphical user-interfaces, cloud services, etc.
4- Development of HPC methodologies, techniques, and tools for modeling materials and molecules including those of pharmaceutical interest with multi-scale, artificial intelligence, and machine learning techniques, consistent with the objectives of Spoke 7.
5- Development of methodologies, techniques and tools for the management and use of large masses of data generated by material simulations with software produced or used within spoke 7.
 Deadline: 24/04/2024, 15:00 |  Budget: 3.200.000 Euro |
Grant
Proponent: National Research Council (CNR)
Description:
Who it is addressed to:
Entities eligible to participate in the call are public or private entities, including companies – outside the
ICSC (Italian Research Center on HPC, Big data and Quantum Computing) Partnership.
Endowments and directions for each thematic:
Thematic 1: 1,450,000 Euro
The activity should focus on the realization of pilot applications capable of demonstrating the effectiveness of theoretical and numerical methodologies for atomic- and molecular-scale simulation of materials and molecular systems developed within the scientific program of Spoke 7 of the National Center for HPC, Big Data and Quantum Computing, in order to solve problems of relevant scientific and technological interest.
Thematic 2: 250,000 Euros.
The activity should focus on the migration to GPU-based hybrid architecture computing systems of numerical simulation codes developed and used within the activities of Spoke 7 of the National Center HPC, Big Data and Quantum Computing.
Thematic 3: 400,000 Euros.
The activity should focus on the development and application of software for managing complex workflows, advanced user-interfaces, and cloud-based resource management services for the optimal use of numerical simulation codes for materials and molecular systems developed and used as part of the research program of Spoke 7 of the National Center for HPC, Big Data, and Quantum Computing.
Thematic 4: 600,000 Euros.
The activity should focus on the development and application of multiscale techniques for the modeling of molecular materials and systems, with particular emphasis on the tuning of interaction potentials, both at the atomic and coarse-grained scale, also using machine learning methods. The activity may also involve the development and application of artificial intelligence methods for the design and pre-selection (screening) of innovative molecular materials and systems, including in the pharmaceutical field. Proposed activities should be consistent with the scientific program of the National Center for HPC, Big Data and Quantum Computing.
Thematic 5: 500,000 Euros
The activity should focus on the development and application of advanced techniques for the management (storage, retrieval, search) of large masses of data generated by numerical simulations conducted as part of the research program of Spoke 7 of the National Center HPC, Big Data and Quantum Computing. The methodologies and tools produced should comply with the FAIR principles.
Budget: 3.200.000 Euro
Deadline: 24/04/2024, 15:00
