External magnetic fields, through their coupling to orbital and spin motion, complicate the correlated electronic states and impose coordinate-dependent phases on the wavefunction, thereby making accurate electronic structure calculations substantially more demanding. Recently, neural network-based quantum Monte Carlo...
Cheng-Ye Lu, Wei-Zhong Fu, Xin-Gao Gong et al.· 0 citations
External magnetic fields can qualitatively reshape the electronic structure of crystals, underpinning quantum Hall physics, Landau-level spectra and field-induced topological phases. Their first-principles treatment at laboratory-scale fields is, however, hindered by magnetic-flux quantization, which requires magnetic...
Si-Chao Wang, Cheng-Ye Lu, Xin-Gao Gong et al.· 0 citations
Quantum transport simulations that combine density functional theory (DFT) with the nonequilibrium Green's function formalism (DFT-NEGF) are important to modern technology, yet their unfavorable scaling has long confined predictive simulations to small, idealized systems far below the ten-thousand-atom scale of realist...
Bang Liu, Yang Zhong, Zhi-Xin Guo et al.· 0 citations
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