From the 1 of 8 linked papers with an AI index.
8 papers
Iterative minimization in reduced density matrix functional theory for periodic systems
Kai Luo, Jingang Han, Peize Lin +3
The paper presents a basis‑independent, planewave implementation of reduced density matrix functional theory for periodic solids, using iterative minimization techniques to optimiz…
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…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
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…