73 citations · 128 across the 7 of their papers we have counts for
7 papers
Deep Learning-Based Quantum Transport Simulations in Two-Dimensional Materials
Jijie Zou, Zhanghao Zhouyin, Qiangqiang Gu +1
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of…
Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors
Qiangqiang Gu, Shishir Kumar Pandey, Zhanghao Zhouyin
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for…
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…
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…
Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with accuracy
Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey +3
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the framework due to its computational inte…
Computational exploration of a viable route to Kitaev-quantum spin liquid phase in OsCl
Qiangqiang Gu, Shishir Kumar Pandey, Yihao Lin
In this computational study, we explore a viable route to access the Kitaev-Quantum Spin Liquid (QSL) state in recently synthesized monolayer of a so-called spin-orbit assisted Mot…
No observation of chiral flux current in the topological kagome metal CsVSb
Huazhou Li, Siyuan Wan, Han Li +7
Compounds with kagome lattice usually host many exotic quantum states, including the quantum spin liquid, non-trivial topological Dirac bands and a strongly renormalized flat band,…