Jigsaw Puzzle Orbitals for Electronic Structure*

We present the jigsaw-puzzle orbitals (JPOs), a recently developed basis set for solving the one-particle Schrödinger equation with an optimally constructed minimal basis set. We illustrate some of its advantages with QSGW bandstructure calculations. A significant improvement in self-energy interpolation is observed as well as physically intuitive dependency of the band gap on the projection range.

The better spatial localization of JPOs paves the way to efficient, real-space assembly of 1-particle matrices while simultaneously improving accuracy on wider energy window. The short-ranged functions both significantly less linearly interdependent and more accurate than traditional atom-centered basis functions.