Nano-HPC

• María Belén Oviedo,
• Martin E. Zoloff Michoff,
• Sergio Alexis Paz,
• Marcelo Puiatti,
• Gabriela Beatriz Grad,
• Virginia Miguel,
• Diego Masone

Description of the workshop

NanoHPC is a one-day workshop focused on high-performance computing (HPC) applied to atomistic and nanoscale molecular modeling. The workshop will cover a broad range of computational approaches, from classical molecular dynamics simulations to quantum mechanical ab initio methods, highlighting how HPC enables the study of increasingly realistic, complex, and large-scale molecular systems. 

Modern computational chemistry, physics, and biology rely heavily on advanced HPC infrastructures to simulate phenomena across multiple spatial and temporal scales. Thanks to parallel computing architectures and optimized scientific software, it is now possible to investigate systems with millions of atoms, explore long-timescale dynamics, and perform high-accuracy quantum calculations that were previously computationally prohibitive. 

Through keynote lectures and invited talks from internationally recognized researchers, the workshop will showcase impactful scientific contributions made possible by HPC resources. These presentations will illustrate how large-scale computing transforms traditional atomistic models into predictive tools capable of addressing real-world problems in materials science, biophysics, nanotechnology, and chemical physics. 

In addition, NanoHPC will provide space for poster presentations from the local and regional community, fostering interaction among researchers across Latin America. Molecular modeling and simulation are inherently community-driven fields, built upon collaborative development of open-source software, shared methodologies, and distributed computational infrastructures. Strengthening regional collaboration is essential to consolidate expertise, share best practices in HPC usage, and promote collective growth in computational science. 

In line with this community-building objective, we are also submitting a proposal to the CARLA “Call for Tutorials” to offer hands-on sessions on running widely used molecular and materials simulation codes on supercomputing infrastructures. These practical activities, together with the most relevant case

studies to be presented in the proposed workshop by leading members of the community, aim to empower participants to efficiently use HPC resources in their own research. 

NanoHPC aligns naturally with the objectives of the CARLA Conference by emphasizing the strategic role of HPC in frontier scientific research. The workshop aims not only to present scientific advances, but also to reinforce the importance of scalable computing, efficient algorithms, and collaborative infrastructure in enabling cutting-edge research across disciplines.