745 citations · 3.1k across the 46 of their papers we have counts for
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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…
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…
First-principle calculations of plasmon excitations in graphene,silicene and germanene
Pengfei Li, Rong Shi, Peize Lin +1
Plasmon excitations in graphene, silicene and germanene are studied using linear-response time dependent density functional theory within the random phase approximation (RPA). Here…
Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
Peize Lin, Xinguo Ren, Lixin He
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic…