Principal Investigators: Giulia Galli, Marco Govoni, Francois Gygi, and Jonathan Whitmer
Phase transformations and electronic structure transitions in oxides and inorganic materials for atomic and molecular switches, e.g., for neuromorphic computing: validation focuses on the free energy of phase transformations in oxide materials as a function of bias and oxygen vacancies, organic materials as a function of redox potentials, and on associated electronic properties.
Target systems and properties
Codes and models to be validated