Martin Head-Gordon

PARSEC.py: A Python‐Based Real‐Space Kohn–Sham Density Functional Theory Code Accelerated by Machine Learned Charge Density

ABSTRACT PARSEC.py is a Python‐based real‐space Kohn–Sham density functional theory (real‐space KS‐DFT) framework designed to provide a user‐ and developer‐friendly platform for first‐principles electronic‐structure simulations. Discretization on real‐space grids eliminates basis...