Phanish Suryanarayana

This work presents a highly parallelizable, matrix-free, real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory that avoids the explicit construction and eigen-decomposition of the response function matrix and uses Lanczos quadrature to evaluate the trace of a matrix function on a real-space grid.

By confining calculations to a localized surface region, this method achieves unprecedented accuracy and efficiency in density functional theory for surface interactions.