Exploring How to Accelerate Materials Discovery through PAO Representation

To discover the materials that will shape the world of tomorrow, we need to make the materials calculations of today more efficient. Solving the electronic band energy is one of the most important parts of these materials calculations, which are typically performed using a plane wave basis. Unfortunately, such a plane wave basis requires a very large number of basis functions, which makes the computation extremely expensive. We explore potential speedups of the calculation of the electronic band energy by representing our wavefunctions in a new basis of Pseudo Atomic Orbitals (PAO).