I will discuss how advanced density functionals are enabling new insights into the electronic structure, phase diagrams and magnetism of a wide variety of materials that have until now been considered to be so strongly correlated as to lie outside the scope of the first-principles density-functional theory framework. A spectacular example is provided by the cuprate high-Tc superconductors in which the first-principles computations have failed to correctly predict the half-filled parent compounds to be insulators. The recently constructed strongly-constrained-and-appropriately-normed (SCAN) functional, in sharp contrast, not only reproduces the insulating character and magnetism of the half-filled cuprates, but also captures the transition to the metallic state with doping without invoking any free parameters such as the Hubbard U. [1] A first-principles description of the competing stripe and magnetic phases in the cuprates also then becomes possible. I will also comment on the opportunities for a new generation of predictive modeling in correlated materials more generally, including the topological phases of quantum matter [2], and layered systems of current interest [3].

[1] Furness et al., Nature Communications Physics 1, 11 (2018).
[2] Bansil, Lin and Das, Reviews of Modern Physics 88, 021004 (2016).
[3] Vargas et al., Science Advances 3, e1601741 (2017).

Bansil is a University Distinguished Professor in physics at Northeastern University (NU). He served for over two years at the US Department of Energy managing the flagship Theoretical Condensed Matter Physics program (2008-10). He is an academic editor of the international Journal of Physics and Chemistry of Solids (1994-), the founding director of NU's Advanced Scientific Computation Center (1999-), and serves on various international editorial boards and commissions. He has authored/co-authored over 375 technical articles and 18 volumes of conference proceedings covering a wide range of topics in theoretical condensed matter and materials physics, and a major book on X-Ray Compton Scattering (Oxford University Press, Oxford, 2004). Bansil is a 2017 Highly Cited Researcher (ISI Web of Science/Clarivate Analytics).