633 citations · 3.9k across the 58 of their papers we have counts for
58 papers
Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Da Ke, Rohan Maniar +4
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation function…
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlati…
Deep Spin Defects in Zinc Oxide for High-Fidelity Single-Shot Readout
Shimin Zhang, Taejoon Park, Erik Perez +10
Wide-bandgap oxides such as ZnO are favorable hosts for spin defect qubits due to their dilute nuclear spin background and potential for ultra-high purity. Yet, a deep-level defect…
Coupling-Constant Averaged Exchange-Correlation Hole for He, Li, Be, N, Ne Atoms from CCSD
Lin Hou, Tom J. P. Irons, Yanyong Wang +3
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such app…
First-principles phase diagram of an interacting ionic chain
Jamin Kidd, Ruiqi Zhang, Shao-Kai Jian +1
The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurat…
Exposing nontrivial flat bands and superconducting pairing in infinite-layer nickelates
Ruiqi Zhang, Cheng-Yi Huang, Mehdi Kargarian +5
Flat bands coupled with magnetism and topological orders near or at the Fermi level are well known to drive exotic correlation physics and unconventional superconductivity. Here, b…