From the 1 of 9 linked papers with an AI index.
9 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…
Termination-Dependent Surface States and Magnetic Fingerprints of Chiral Helimagnet Cr1/3TaS2
Bo Liang, Xue Li, Congcong Le +36
Chiral helimagnets based on intercalated transition-metal dichalcogenides, characterized by nano-scale spin ordering, provide a powerful route to engineer chiral spin textures (e.g…
implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarks
Huanjing Gong, Min-Ye Zhang, Peize Lin +4
The method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly inco…
A finite-element Delta-Sternheimer approach for computing accurate all-electron RPA correlation energies of polyatomic molecules
Hao Peng, Haochen Liu, Chuhao Li +2
Attaining a reliable complete basis set (CBS) limit remains a significant challenge in ab initio correlated electronic-structure calculations. Building on our previous work for ato…
All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
Bohan Jia, Min-Ye Zhang, Ziqing Guan +2
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals…