First Principles Molecular Dynamics

First Principles Molecular Dynamics (FPMD) is a computer simulation method that models the behavior of atoms and molecules based on fundamental physical laws, primarily quantum mechanics. Instead of using predefined data or empirical rules, FPMD calculates electronic structures and atomic movements directly from fundamental principles, providing highly accurate insights into material properties and chemical reactions. This approach allows scientists to understand complex systems at an atomic level without relying on approximations, making it a powerful tool for studying new materials, catalysts, or biological molecules with great precision.