Density Functional Waltz: Molecular Theory of Spin Dynamics

Spin dynamics in molecular systems lies at the heart of contemporary research, promising revolutionary applications in fields like spintronics and quantum information processing. The paper provides insights into green techniques to improve spin dynamics for utilization in quantum computing and magnetic materials. This dynamic approach describes the temperature-dependent evolution of spin-lattice interactions. Snapshots acquired from various simulations enable additional DFT investigations, providing a more sophisticated understanding of spin dynamics under temperature variations. By seamlessly integrating theoretical insights with computational approaches, the Density Functional Waltz emerges as a potent paradigm for unraveling the mesmerizing choreography of spin dynamics at the molecular scale. This review analyzes the evolution of machine-learning approaches in the field of chemical sciences. The proposed review will highlight the significance of collaboration between quantum catalysis and the chemical physics community. There is an outline of the unique features of electron spin alongside the ingenious integration of macromolecules to control and fine-tune electron spin-based innovation