745 citations · 3.1k across the 46 of their papers we have counts for
47 papers
Sub-quadratic scaling real-space random-phase approximation correlation energy calculations for periodic systems with numerical atomic orbitals
Rong Shi, Peize Lin, Min-Ye Zhang +2
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach f…
Basis-set-error-free RPA correlation energies for atoms based on the Sternheimer equation
Hao Peng, Sixian Yang, Hong Jiang +2
The finite basis set errors for all-electron random-phase approximation (RPA) correlation energy calculations are analyzed for isolated atomic systems. We show that, within the res…
Microscopic resolution of superconducting electrons in ultrahigh-pressed hydrogen sulfide
Jian-Feng Zhang, Bo Zhan, Miao Gao +4
We investigate the electronic and phonon properties of hydrogen sulfide (SH) under ultrahigh pressure to elucidate the origin of its high-T superconductivity. Contrary to t…
Implementation of the SCAN Exchange-Correlation Functional with Numerical Atomic Orbitals
Renxi Liu, Daye Zheng, Xinyuan Liang +3
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the…
Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
Zhendong Cao, Guanghui Cai, Fankai Xie +7
DFT+U is a widely used treatment in the density functional theory (DFT) to deal with correlated materials that contain open-shell elements, whereby the quantitative and sometimes e…
Efficient hybrid density functional calculation by deep learning
Zechen Tang, He Li, Peize Lin +7
Hybrid density functional calculation is indispensable to accurate description of electronic structure, whereas the formidable computational cost restricts its broad application. H…