12 papers
Finite-temperature adiabatic-connection reduced density-matrix functional theory: a unified framework for i-DMFT and TAO-DFT
Jingang Han, Huanjing Gong, Kai Luo +2
Accurately describing chemical bond breaking requires capturing strong/static electron correlation, a major challenge for single-reference self-consistent-field methods such as Har…
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…
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…
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…
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…
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…
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…
Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms
Peize Lin, Yuyang Ji, Lixin He +1
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid func…
LibRPA: A Software Package for Low-scaling First-principles Calculations of Random Phase Approximation Electron Correlation Energy Based on Numerical Atomic Orbitals
Rong Shi, Min-Ye Zhang, Peize Lin +2
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbi…
All-electron BSE@GW method with Numeric Atom-Centered Orbitals for Extended Systems
Ruiyi Zhou, Yi Yao, Volker Blum +2
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all…