Density Functional Theory: The State of the Art

Professor Persson’s group recently published a paper detailing case studies in which density functional theory (DFT) has led to a paradigm change in computational materials science, whereby theorists are not only able to help explain and interpret the properties of materials but also have an active role in predicting completely new materials with specific properties for different applications.  The paper focuses on energy applications and examples where theoretical prediction has led to the experimental discovery of a new material or exposed an important technological facet of a known material.