Leveraging High-Performance Computing for Next-Generation Scientific and Engineering Simulations

Abstract

This paper focuses in Workflow orchestration, automation, energy efficiency, sustainability and security with robustness. Thereby increasing the High-performance Computing (HPC) simulations. This paper also focuses on major strategies and technologies that can be used for materials discovery, emphasizing in digital, data- centric methodology. The paper addresses key challenges in hybrid HPC- quantum computing, including workflow orchestration and automation, energy efficiency and sustainability, scalability and interoperability, quantum HPC hybrid integration, and security and robustness. And also focuses in integrating HPC with cloud devices, artificial intelligence, machine learning and deep learning. Along with the importance of user-friendly tools to assist the adoption of digital methodologies in research. The experimental evaluation mainly focuses on use case of clustering aggregation formulated as a QUBO problem.