This website provides many details on modeling polarons using electronic structure theory, especially with density functional theory (DFT). I assume you know how to run DFT calculations, but want to know more about modeling polarons. We discuss the challenges in modeling polarons and how to overcome these challenges. You’ll find advice, ideas, and some references that may help get you started. Feel free to reach out if you have questions about the content: Aaron Deskins, nadeskins @

A polaron in BiVO4 with electrons localizing in a d-orbital. Geometric distortions occur around the polaron site.