Designing Pseudopotentials for Density Functional Theory

Thursday, July 30, 2015 - 8:30am - 12:00pm
DLR Room 143 A&B
Kevin Garrity (National Institute of Standards and Technology)
All practical electronic structure methods require a numerical basis set that can treat both the core electrons and valence electrons of a given material in an efficient manner, despite the large difference in energy scales between them. In the popular plane-waves plus pseudopotential scheme, the valence electrons are described by plane-waves, which move in an effective potential produced by the combination of the atomic nuclei and the core electrons, which are described by pseudopotentials. Such a basis set can produce highly accurate results with a relatively small number of plane-waves, but depends crucially on the quality of the pseudopotentials used. This this lecture + lab, we will learn how to design and test pseudopotentials, and we will explore the trade-offs between accuracy and efficiency inherent in this technique.