Unraveling Water's Electronic Structure: A Theoretical Breakthrough

EPFL researchers have made significant progress in understanding water's electronic structure by using many-body perturbation theory with effective vertex corrections, a complex mathematical framework that accounts for the interactions of multiple particles within a system. Their study provides a more accurate understanding of water's electronic properties, such as its ionization potential, electron affinity, and band gap, which are crucial for various applications including biological systems, environmental cycles, and technological advancements like solar energy conversion. This theoretical development could also lay the groundwork for achieving accurate electronic structures of materials and revolutionize our fundamental understanding of electronic properties in condensed matter science.