J. Pask

Highly Parallel Real-Space Random Phase Approximation Using Lanczos Quadrature and Interpolation

We present a highly parallelizable, matrix-free, real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory. In particular, we avoid the explicit construction and eigen-decomposition of the response function matrix and use Lanczos quadrature to eva...