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cond-mat.mtrl-sci2026★ 1 cited
Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework
Min-Ye Zhang, Peize Lin, Rong Shi +1
The many-body perturbation theory within the approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-sc…
cond-mat.mtrl-sci2024
Efficient structural relaxation based on the random phase approximation: Applications to the water clusters
Muhammad N. Tahir, Honghui Shang, Jia Li +1
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the lo…
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…