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physics.comp-ph2023
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…
physics.comp-ph2023★ 27 cited
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…