3 papers
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…
cond-mat.mtrl-sci2024
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…
cond-mat.mtrl-sci2024
Efficient structural relaxation based on the random phase approximation: Applications to the water clusters
Muhammad N. Tahir, Honghui Shang, Jia Li +1
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the lo…