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physics.chem-ph2025
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems
Yunyang Li, Zaishuo Xia, Lin Huang +8
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltoni…
physics.chem-ph2024★ 3 cited
Acceleration without Disruption: DFT Software as a Service
Fusong Ju, Xinran Wei, Lin Huang +13
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power a…