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Updated: Sep 19, 2025

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Published on: April 8, 2020
Real-space Kohn-Sham density functional theory for complex energy applications
Zeyi Zhang1,2, Liping Liu3, Drew M Glenna1,4
1Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. jqian2@lbl.gov.
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 recent developments, and showcases applications in complex nano systems. We aim to provide a perspective on the trajectory of real-space KS-DFT as an emerging tool for computational chemistry and materials science in the exascale era.
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