Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional

basis functions), sparse systems such as glycine chains and water clusters. In contrast, for smaller and denser systems such as diamond nanoparticles, especially if employing large basis sets, algorithms that use the underlying molecular orbital coefficients offer superior performance, despite their higher formal scaling. Our implementations deliver speedups of 1.4-5.2× for XC potential evaluation relative to leading GPU-accelerated KS-DFT codes, significantly lowering the computational cost and enabling the routine use of larger integration grids. Finally, we outline directions for continued performance improvements in light of emerging GPU architectures with emphasis on utilizing mixed-precision capabilities.