Ab initio methods

Ab initio methods are computational techniques used in physics and chemistry to predict the properties of molecules and materials based solely on fundamental principles, without relying on experimental data. These methods apply quantum mechanics to calculate how atoms and electrons interact, enabling scientists to model structures, reactions, and behaviors of complex systems. By starting "from the beginning" (Latin for "ab initio"), researchers can gain insights into phenomena at the atomic level, which is valuable in fields like drug development, materials science, and nanotechnology.