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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…
physics.chem-ph2024
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…