105 citations · 179 across the 18 of their papers we have counts for
18 papers
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…
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…
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…
Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems
Yuyang Ji, Haotian Zhao, Peize Lin +2
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT stu…
Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals
Yu Cao, Min-Ye Zhang, Peize Lin +2
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the lo…
First-principles predictions of the diversity in atomic structures and electronic properties of the reconstructed Si(111)-7x7 surface
Yuke Song, ShiFang Li, PeiZe Lin +4
The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs o…