This title appears in the Scientific Report : 2019 

A Spherical Harmonic Oscillator Basis for the Projector Augmented Wave Method
Baumeister, Paul F. (Corresponding author)
Tsukamoto, Shigeru
Quanten-Theorie der Materialien; IAS-1
Quanten-Theorie der Materialien; PGI-1
Jülich Supercomputing Center; JSC
Quantum Theory of Materials seminar (PGI-1/IAS-1), Jülich (Germany), 2019-06-05 - 2019-06-05
Controlling Configuration-Based Phenomena
Controlling Spin-Based Phenomena
Computational Science and Mathematical Methods
Many implementations of Density Functional Theory (DFT) using the Projector Augmented Wave method (PAW) represent the localised projector functions on real-space grids. The projection operations of the PAW Hamiltonian are a computational bottleneck due to their limitation by the available memory bandwidth. We investigate on the utility of a 3D factorisable basis of Hermite functions for the localised PAW projector functions which allows to reduce the bandwidth requirements for the grid representation of the projector functions in projection operations. Additional on-the-fly sampling of the 1D basis functions eliminates the memory transfer almost entirely. With this, the efficiency for projection operations on modern vectorised many-core architectures can be increased, which we show for GPUs. Finally, we suggest a PAW generation scheme adjusted to analytically given projector functions.