Orbital-free density functional theory: Background, challenges, and application to crystal structure prediction

Orbital-free density functional theory solves the electronic structure problem using only the electron density, bypassing all wave function operations. It offers large efficiency gains over standard density functional theory, which consumes a significant fraction of supercomputing time worldwide. However, at present, the orbital-free variant remains less accurate for much of the periodic table. This talk will introduce the theory, outline its successes and challenges, and discuss a simple application to crystal structure prediction via random structure searching.