3 papers
cond-mat.mtrl-sci2025
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…
physics.comp-ph2025
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…
physics.comp-ph2024
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…