National Centre for HPC, Big Data and Quantum Computing – HPC

SPOKE 7 (https://www.supercomputing-icsc.it/en/spoke-7-materials-molecular-sciences-en/)

Design, implementation, maintenance, and dissemination of enabling technologies for the high-performance numerical simulation of materials and molecular systems

CONTEXT

From the stone to the silicon age, human civilization has revolved around the discovery of new materials and of new functions for existing ones. The energy, environmental, and climate emergencies set the stage to a paradigm shift whereby the serendipitous discovery of natural materials and their subsequent extraction  is being replaced by the deliberate design of artificial ones with customized properties for specific applications and of innovative processes to synthesize them. The digital revolution is the engine propelling this shift, with computers capable of processing billions of billions of information bytes per second, which make it possible to solve the fundamental equations determining the properties of complex materials in realistic device conditions and to train artificial intelligence to predict their complex emergent behavior without even solving these equations in full detail.

GOALS

The spoke Materials and molecular sciences aims to

• Strengthen the Italian leadership on a global scale in the development, implementation, maintenance, and free dissemination of key enabling software technologies for the multi-scale simulation of materials and molecular systems;
• Optimize and enhance the scope of existing high-performance computer codes, to stay at the leading edge of the main scientific, industrial, and societal challenges in our country, in the fields of materials and molecular sciences;
• Enable the optimal access to the HPC infrastructure of the National Center, for the good of the entire national research community, with emphasis on the transition to heterogeneous energy-savvy hardware architectures, based on specialized processing units and aimed at exascale performance;
• Steer the efforts of Italian materials and molecular modeling communities towards the key enabling technologies identified by the PNRR.

The program of this spoke is being designed and will be implemented according to the guidelines of Open source software strategy, issued by the European Commission.

RESEARCH LINES

The activities of the spoke will be developed in coherence and synergy with the European strategic agenda of Horizon Europe implemented by EuroHPC – European High Performance Computing Joint Undertaking, along the following research lines:

1. Flagship codes: Extension, optimization, maintenance and distribution of world-leading flagship codes for the high-performance numerical simulation of materials and molecular systems, developed by the national community (i.e. QE, YAMBO, Plumed, …)
2. Big data generation and harnessing: Development and implementation of advanced techniques (high-throughput computing, artificial intelligence, machine learning, and optimization techniques) for the generation and analysis of large volumes of data and for structural prediction, aimed at the discovery of new materials and drugs, and at the development of predictive models of molecular interaction in complex systems
3. Accuracy and reliability: Evaluation of the accuracy of the theory levels implemented in simulation codes with respect to the chemical accuracy standard
4. Pilot applications: Application of the software / middleware developed in points 1 and 2 to demonstrate their capabilities to solve selected and significant technological/scientific challenges, hitherto considered intractable
5. Materials foundry: Development and enhancement of highly scalable, optimized codes and workflows towards an ecosystem of HPC applications aimed at

1. 1. Solving specific problems driven by industrial demands
   2. Assisting and supporting experimental infrastructures and research

KETs

Software development within the present spoke will address:

• Advanced simulation and analysis and management of big data (Simulazione avanzata e analisi e gestione dei big data)
• Technologies for the industrial digital transition (Tecnologie per la transizione digitale industriale)

The HPC applications of this spoke will make it possible to take up outstanding industrial and scientific challenges related to:

• Advanced technologies for the environment and energy (Tecnologie avanzate per l’ambiente e l’energia)
• Quantum technologies and advanced materials, photonics and optoelectronics (Tecnologie quantistiche e dei materiali avanzati, fotonica ed optoelettronica)
• Health Technologies – Biopharma Technologies (Tecnologie per la salute – Biopharma Technologies)