53 citations · 56 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2024★ 1 cited
Learning local equivariant representations for quantum operators
Zhanghao Zhouyin, Zixi Gan, MingKang Liu +3
Predicting quantum operator matrices such as Hamiltonian, overlap, and density matrices in the density functional theory (DFT) framework is crucial for material science. Current me…
cond-mat.mtrl-sci2024
Pitfalls of Exchange-Correlation Functionals in Descriptions of Magnetism: Cautionary Tale of the FeRh Alloy
Shishir Kumar Pandey, Saikat Debnath, Zhanghao Zhouyina +1
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for D…