Modeling and numerical simulation have become indispensable tools in the physical sciences and materials design. With the rapid growth of high-performance computing (HPC), researchers can now explore both static and dynamic properties of nanostructured materials with unprecedented accuracy and scale. These advances are transforming how we understand, predict, and engineer nanoscale systems.

This symposium aims to bring together leading researchers and emerging voices at the forefront of computational and theoretical nanoscience to examine how predictive frameworks are accelerating discovery. By integrating approaches across physics, chemistry, materials science, and engineering, we aim to showcase how modeling not only interprets experimental results but also drives the design of next-generation nanomaterials and devices.

We welcome contributions that present innovative methodologies, impactful applications, or forward-looking perspectives. Researchers interested in advancing the predictive power of nanoscience are warmly invited to contribute and join this dynamic and interdisciplinary exchange.

Targeted topics :

• The interplay between ab initio and phenomenological modeling approaches

• Novel simulation methods, including many-body theory–based techniques

• The integration of artificial intelligence and machine learning in modeling and simulation

• Multiscale modeling bridging electronic, atomistic, and continuum descriptions

• Data-driven materials discovery and high-throughput computational screening

• Time-dependent and non-equilibrium phenomena in nanoscale systems

• Simulation of quantum transport, electronic, and optical properties

• Computational design of functional nanomaterials for energy, catalysis, and electronics

• Coupling between simulations and advanced experimental techniques

• Efficient algorithms and scalable methods for next-generation HPC architectures

Organizers:
• Panagiotis Grammatikopoulos (University of Castilla-La Mancha, Spain)
• Kalliopi Trohidou (NCSR „Demokritos“, Athens Greece)