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cond-mat.mtrl-sci2023
Developing correlation-consistent numeric atom-centered orbital basis sets for Krypton: Applications in RPA-based correlated calculations
Sixian Yang, Igor Ying Zhang, Xinguo Ren
Localized atomic orbitals are the preferred basis-set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a…
cond-mat.mtrl-sci2023★ 2 cited
Introduction to the Fifth-rung Density Functional Approximations: Concept, Formulation, and Applications
Igor Ying Zhang, Xinguo Ren
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy f…