Real-space Kohn-Sham density functional theory for complex energy applications.
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DOI: 10.1039/d5cc01820j
Abstract: Real-space Kohn-Sham density functional theory (real-space KS-DFT) enables large-scale electronic structure simulations that is particularly well-suited for the modern high-performance computing (HPC) architectures. This feature article reviews its theoretical foundations, highlights the algorithmic advances and… read more here.
Keywords: sham density; kohn sham; space; real space ... See more keywords