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cond-mat.str-el2026
Iterative minimization in reduced density matrix functional theory for periodic systems
Kai Luo, Jingang Han, Peize Lin +3
Reduced density matrix functional theory (RDMFT) offers a route beyond Kohn-Sham density functional theory for strongly correlated systems, yet practical calculations for periodic…
cond-mat.mtrl-sci2026
Efficient Bethe-Salpeter Equation Calculations Based on Numerical Atomic Orbitals and Norm-Conserving Pseudopotentials: Dual--Mesh Strategy
Ziqing Guan, Yu Cao, Min-Ye Zhang +3
We present an efficient implementation of the Bethe--Salpeter equation (BSE) based on numerical atomic orbitals (NAOs) and norm-conserving pseudopotentials within the ABACUS+LibRPA…
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…