Zentropy

Entropy is a key concept in thermodynamics, and entropy production of an internal process is foundational to kinetics. It is thus evident that the accurate prediction of entropy as a function of internal variables for stable, metastable, and unstable states is necessary for stability and evolution of any systems. Over the last two decades, we developed a multiscale entropy approach (recently termed as zentropy theory) that integrates DFT-based quantum mechanics and Gibbs statistical mechanics with the total energy of individual configurations replaced by their respective free energies. Zentropy theory has demonstrated its capability to accurately predict entropy and Helmholtz energy for stable, metastable, and unstable states of magnetic materials with strongly correlated physics and is being applied to liquid phases, ferroelectric materials, and superconductors for their properties and phase transition behaviors. Its potential application in artificial intelligence will also be discussed.