Finite-size effects in molecular simulations: a physico-mathematical view

• Published in: Advances in physics: X Vol. 10; no. 1
• Main Authors: Reible, Benedikt M., Hartmann, Carsten, Delle Site, Luigi
• Format: Journal Article
• Language: English
• Published: Taylor & Francis Group 31.12.2025
• Subjects: Condensed matter systems; finite-size effects; free energy; machine learning; molecular simulations; open systems

Molecular simulation of condensed matter systems has always been characterized by the aim for an optimal balance between a precise physical description of the simulated substance, and the efficient use of computational resources. A major challenge for the accurate representation of a physical system...