3 papers
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…
physics.chem-ph2023
Basis-set-error-free RPA correlation energies for atoms based on the Sternheimer equation
Hao Peng, Sixian Yang, Hong Jiang +2
The finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the res…
cond-mat.mtrl-sci2018
VS: a Kondo lattice based on intercalation of van der Waals layered transition metal dichalcogenide
Jingjing Niu, Zhilin Li, Sixian Yang +10
Since the discovery of graphene, a tremendous amount of two dimensional (2D) materials have surfaced. Their electronic properties can usually be well understood without considering…